N-[4-(acetamidomethyl)phenyl]sulfonyl-5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxamide

C33H31F3N8O7S — CID 59353661

IUPACN-[4-(acetamidomethyl)phenyl]sulfonyl-5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)c4ccc(CNC(C)=O)cc4)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C33H31F3N8O7S/c1-18-10-28(33(34,35)36)42-44(18)29-27(17-39-32(41-29)40-22-12-23(49-3)14-24(13-22)50-4)21-11-26(31(51-5)38-16-21)30(46)43-52(47,48)25-8-6-20(7-9-25)15-37-19(2)45/h6-14,16-17H,15H2,1-5H3,(H,37,45)(H,43,46)(H,39,40,41)
InChIKeyXVOWRNUEJHSHCX-UHFFFAOYSA-N
MW740.72 g/mol
LogP4.58
Rot. Bonds12

About N-[4-(acetamidomethyl)phenyl]sulfonyl-5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxamide

N-[4-(acetamidomethyl)phenyl]sulfonyl-5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 59353661) has the molecular formula C33H31F3N8O7S and a molecular weight of 740.72 g/mol. Its IUPAC name is N-[4-(acetamidomethyl)phenyl]sulfonyl-5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(acetamidomethyl)phenyl]sulfonyl-5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxamide
PubChem CID59353661
Molecular FormulaC33H31F3N8O7S
Molecular Weight740.72 g/mol
Exact Mass740.20
IUPAC NameN-[4-(acetamidomethyl)phenyl]sulfonyl-5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)c4ccc(CNC(C)=O)cc4)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C33H31F3N8O7S/c1-18-10-28(33(34,35)36)42-44(18)29-27(17-39-32(41-29)40-22-12-23(49-3)14-24(13-22)50-4)21-11-26(31(51-5)38-16-21)30(46)43-52(47,48)25-8-6-20(7-9-25)15-37-19(2)45/h6-14,16-17H,15H2,1-5H3,(H,37,45)(H,43,46)(H,39,40,41)
InChIKeyXVOWRNUEJHSHCX-UHFFFAOYSA-N
XLogP4.58
TPSA188.55 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.72
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Related Compounds

5-{2-[(3,5-dimethoxyphenyl)amino]-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl}-2-methoxy-N-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]pyridine-3-carboxamide
CID 59353175
5-{2-[(3,5-dimethoxyphenyl)amino]-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl}-2-(methylsulfanyl)pyridine-3-carboxylic acid
CID 59353178
5-[2-(3,5-Dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethoxy)pyridine-3-carboxylic acid
CID 59353191
5-{2-[(3,5-dimethoxyphenyl)amino]-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl}-2-methoxypyridine-3-carboxylic acid
CID 59353198
Methyl 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
CID 59353215
5-[2-(3,5-Dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carbohydrazide
CID 59353217
5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-2-methoxypyridine-3-carboxamide
CID 59353222
5-{2-[(3,5-dimethoxyphenyl)amino]-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl}-2-(methylsulfanyl)-N-(methylsulfonyl)pyridine-3-carboxamide
CID 59353223
5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N,2-dimethoxypyridine-3-carboxamide
CID 59353231
5-{2-[(3,5-dimethoxyphenyl)amino]-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl}-1,2-benzothiazol-3(2H)-one 1,1-dioxide
CID 59353237
5-[2-(3,5-Dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid
CID 59353257
5-{2-[(3,5-dimethoxyphenyl)amino]-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl}-2-methoxypyridine-3-carboxylic acid
CID 59353266

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetamidomethyl)phenyl]sulfonyl-5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of N-[4-(acetamidomethyl)phenyl]sulfonyl-5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxamide (CID 59353661) is N-[4-(acetamidomethyl)phenyl]sulfonyl-5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[4-(acetamidomethyl)phenyl]sulfonyl-5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[4-(acetamidomethyl)phenyl]sulfonyl-5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxamide is COc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)c4ccc(CNC(C)=O)cc4)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1.
What is the InChIKey of N-[4-(acetamidomethyl)phenyl]sulfonyl-5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxamide?
The InChIKey is XVOWRNUEJHSHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N8O7S/c1-18-10-28(33(34,35)36)42-44(18)29-27(17-39-32(41-29)40-22-12-23(49-3)14-24(13-22)50-4)21-11-26(31(51-5)38-16-21)30(46)43-52(47,48)25-8-6-20(7-9-25)15-37-19(2)45/h6-14,16-17H,15H2,1-5H3,(H,37,45)(H,43,46)(H,39,40,41).
What are the key properties of N-[4-(acetamidomethyl)phenyl]sulfonyl-5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxamide?
N-[4-(acetamidomethyl)phenyl]sulfonyl-5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 740.72 g/mol, XLogP of 4.58, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetamidomethyl)phenyl]sulfonyl-5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 59353661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).