5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide;5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid

C53H52F6N14O12S — CID 158105546

IUPAC5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide;5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)CCCN4CCOCC4)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1.COc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
InChIInChI=1S/C30H33F3N8O7S.C23H19F3N6O5/c1-45-21-14-20(15-22(16-21)46-2)36-29-35-18-24(26(37-29)41-7-5-25(38-41)30(31,32)33)19-13-23(28(47-3)34-17-19)27(42)39-49(43,44)12-4-6-40-8-10-48-11-9-40;1-35-14-7-13(8-15(9-14)36-2)29-22-28-11-17(12-6-16(21(33)34)20(37-3)27-10-12)19(30-22)32-5-4-18(31-32)23(24,25)26/h5,7,13-18H,4,6,8-12H2,1-3H3,(H,39,42)(H,35,36,37);4-11H,1-3H3,(H,33,34)(H,28,29,30)
InChIKeyFPTZBCDOGXZGGK-UHFFFAOYSA-N
MW1223.14 g/mol
LogP7.51
Rot. Bonds21

About 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide;5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid

5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide;5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid (PubChem CID 158105546) has the molecular formula C53H52F6N14O12S and a molecular weight of 1223.14 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide;5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide;5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid
PubChem CID158105546
Molecular FormulaC53H52F6N14O12S
Molecular Weight1223.14 g/mol
Exact Mass1222.35
IUPAC Name5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide;5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)CCCN4CCOCC4)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1.COc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
InChIInChI=1S/C30H33F3N8O7S.C23H19F3N6O5/c1-45-21-14-20(15-22(16-21)46-2)36-29-35-18-24(26(37-29)41-7-5-25(38-41)30(31,32)33)19-13-23(28(47-3)34-17-19)27(42)39-49(43,44)12-4-6-40-8-10-48-11-9-40;1-35-14-7-13(8-15(9-14)36-2)29-22-28-11-17(12-6-16(21(33)34)20(37-3)27-10-12)19(30-22)32-5-4-18(31-32)23(24,25)26/h5,7,13-18H,4,6,8-12H2,1-3H3,(H,39,42)(H,35,36,37);4-11H,1-3H3,(H,33,34)(H,28,29,30)
InChIKeyFPTZBCDOGXZGGK-UHFFFAOYSA-N
XLogP7.51
TPSA305.43 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.14
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide;5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid with MolForge

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Related Compounds

5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid
CID 59353257
methyl 5-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
CID 68617978
5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(1-methylimidazol-4-yl)sulfonylpyridine-3-carboxamide;5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid
CID 160935381
5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
CID 157263905
5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide
CID 59353963
methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylate
CID 59353820
N-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxamide;5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid
CID 161095564
5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 59353441
2-methoxy-5-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonylpyridine-3-carboxamide
CID 59354251
ethyl 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353840
[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-3-pyridinyl]methanol;methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
CID 160875731
5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 59353956

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide;5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide;5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid (CID 158105546) is 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide;5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide;5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide;5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid is COc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)CCCN4CCOCC4)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1.COc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1.
What is the InChIKey of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide;5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid?
The InChIKey is FPTZBCDOGXZGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O7S.C23H19F3N6O5/c1-45-21-14-20(15-22(16-21)46-2)36-29-35-18-24(26(37-29)41-7-5-25(38-41)30(31,32)33)19-13-23(28(47-3)34-17-19)27(42)39-49(43,44)12-4-6-40-8-10-48-11-9-40;1-35-14-7-13(8-15(9-14)36-2)29-22-28-11-17(12-6-16(21(33)34)20(37-3)27-10-12)19(30-22)32-5-4-18(31-32)23(24,25)26/h5,7,13-18H,4,6,8-12H2,1-3H3,(H,39,42)(H,35,36,37);4-11H,1-3H3,(H,33,34)(H,28,29,30).
What are the key properties of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide;5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid?
5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide;5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid has a molecular weight of 1223.14 g/mol, XLogP of 7.51, 21 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide;5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid is sourced from PubChem (CID 158105546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).