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

C54H49F6N15O12S2 — CID 161095564

About 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

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 (PubChem CID 161095564) has the molecular formula C54H49F6N15O12S2 and a molecular weight of 1278.20 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161095564
• Molecular Formula: C54H49F6N15O12S2
• Molecular Weight: 1278.20 g/mol
• Exact Mass: 1277.30
• IUPAC Name: 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
• SMILES: COc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)c4sc(NC(C)=O)nc4C)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1.COc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
• InChI: InChI=1S/C30H28F3N9O7S2.C24H21F3N6O5/c1-14-7-23(30(31,32)33)40-42(14)24-22(13-35-28(39-24)38-18-9-19(47-4)11-20(10-18)48-5)17-8-21(26(49-6)34-12-17)25(44)41-51(45,46)27-15(2)36-29(50-27)37-16(3)43;1-12-5-19(24(25,26)27)32-33(12)20-18(13-6-17(22(34)35)21(38-4)28-10-13)11-29-23(31-20)30-14-7-15(36-2)9-16(8-14)37-3/h7-13H,1-6H3,(H,41,44)(H,35,38,39)(H,36,37,43);5-11H,1-4H3,(H,34,35)(H,29,30,31)
• InChIKey: UHTAVLQMLJIXET-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 334.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.20
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)c4sc(NC(C)=O)nc4C)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1.COc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1.

What is the InChIKey of 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?

The InChIKey is UHTAVLQMLJIXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N9O7S2.C24H21F3N6O5/c1-14-7-23(30(31,32)33)40-42(14)24-22(13-35-28(39-24)38-18-9-19(47-4)11-20(10-18)48-5)17-8-21(26(49-6)34-12-17)25(44)41-51(45,46)27-15(2)36-29(50-27)37-16(3)43;1-12-5-19(24(25,26)27)32-33(12)20-18(13-6-17(22(34)35)21(38-4)28-10-13)11-29-23(31-20)30-14-7-15(36-2)9-16(8-14)37-3/h7-13H,1-6H3,(H,41,44)(H,35,38,39)(H,36,37,43);5-11H,1-4H3,(H,34,35)(H,29,30,31).

What are the key properties of 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?

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 has a molecular weight of 1278.20 g/mol, XLogP of 9.18, 19 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161095564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).