{2-[1-(4-fluoro-phenyl)-5-pyridin-4-yl-1H-[1,2,4]triazol-3-yl]-5-methyl-[1,3]dioxan-5-yl}-morpholin-4-yl-methanone | 1100597-94-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: {2-[1-(4-fluoro-phenyl)-5-pyridin-4-yl-1H-[1,2,4]triazol-3-yl]-5-methyl-[1,3]dioxan-5-yl}-morpholin-4-yl-methanone
• 英文别名: [2-[1-(4-Fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
• CAS: 1100597-94-1
• 化学式: C₂₃H₂₄FN₅O₄
• 分子量: 453.473
• InChiKey: JYDJIJBUUJLHDQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  33
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  91.6
• 氢给体数：
  0
• 氢受体数：
  8

文献信息

• Heteroaryl-cyclic acetals
  申请人：Collis Alan

  公开号：US20050090501A1

  公开（公告）日：2005-04-28

  Compounds of formula (I) are described in which Het is a five or six membered heteroaromatic ring of the formula in which one of R 1 and R 2 is optionally substituted heteroaryl and the other is optionally substituted heteroaryl or optionally substituted aryl; X 1 is a bond, X 3 and X 4 are each independently N or C and X 2 and X 5 are independently CH, N, NH, O or S; or X 3 and X 4 are C, one of X 1 , X 2 and X 5 is N and the others are N or CH; but excluding compounds in which X 1 is a bond, one of X 2 and X 5 is N and the other is NH and X 3 and X 4 are both C; R 3 represents a group -L 1 -R 6 ; R 4 represents hydrogen, alkyl or hydroxyalkyl; or R 3 and R 4 , when attached to the same carbon atom, may form with the said carbon atom a cycloalkyl, cycloalkenyl or heterocycloalkyl ring or a group C═CH 2 ; R 5 represents hydrogen or alkyl; and m is zero or an integer 1 or 2; and N-oxides thereof, and their prodrugs; and pharmaceutically acceptable salts and solvates of compounds of formula (I) and N-oxides thereof, and their prodrugs. The compounds are TNF inhibitors and are useful as pharmaceuticals.

  描述了式(I)化合物，其中Het是式的五元或六元杂环芳香环：其中R1和R2中的一个是可选取代的杂芳基，另一个是可选取代的杂芳基或可选取代的芳基；X1是键，X3和X4分别独立地是N或C，X2和X5独立地是CH、N、NH、O或S；或者X3和X4是C，X1、X2和X5中的一个是N，其他是N或CH；但不包括其中X1是键，X2和X5中的一个是N，另一个是NH，X3和X4都是C的化合物；R3表示一个-L1-R6基团；R4表示氢、烷基或羟基烷基；或者当附加到同一个碳原子时，R3和R4可以与所述碳原子形成环状烷基、环状烯基或杂环烷基环或C═CH2基团；R5表示氢或烷基；m为零或整数1或2；以及其N-氧化物和其前药；化合物的式(I)和其N-氧化物的药学上可接受的盐和溶剂；这些化合物是TNF抑制剂，可用于制药。
• HETEROARYL-CYCLIC ACETALS
  申请人：Aventis Pharma Limited

  公开号：EP1140916B1

  公开（公告）日：2002-11-13
• US7479501B2
  申请人：——

  公开号：US7479501B2

  公开（公告）日：2009-01-20
• [EN] HETEROARYL-CYCLIC ACETALS<br/>[FR] ACETALS HETEROARYL-CYCLIQUES
  申请人：RHONE POULENC RORER LTD

  公开号：WO2000035911A1

  公开（公告）日：2000-06-22

  Compounds of formula (I) are described in which Het is a five or six membered heteroaromatic ring of formula (i) in which one of R?1 and R2¿ is optionally substituted heteroaryl and the other is optionally substituted heteroaryl or optionally substituted aryl; X1 is a bond, X?3 and X4¿ are each independently N or C and X?2 and X5¿ are independently CH, N, NH, O or S; or X?3 and X4¿ are C, one of X?1, X2 and X5¿ is N and the others are N or CH; but excluding compounds in which X1 is a bond, one of X?2 and X5¿ is N and the other is NH and X?3 and X4¿ are both C; R3 represents a group -L?1-R6; R4¿ represents hydrogen, alkyl or hydroxyalkyl; or R?3 and R4¿, when attached to the same carbon atom, may form with the said carbon atom a cycloalkyl, cycloalkenyl or heterocycloalkyl ring or a group C=CH¿2; R?5 represents hydrogen or alkyl; and m is zero or an integer 1 or 2; and N-oxides thereof, and their prodrugs; and pharmaceutically acceptable salts and solvates of compounds of formula (I) and N-oxides thereof, and their prodrugs. The compounds are TNF inhibitors and are useful as pharmaceuticals.