5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide

C25H24F3N7O5S2 — CID 59353471

IUPAC5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cnc(SC)c(C(=O)NS(C)(=O)=O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C25H24F3N7O5S2/c1-13-6-20(25(26,27)28)33-35(13)21-19(14-7-18(23(41-4)29-11-14)22(36)34-42(5,37)38)12-30-24(32-21)31-15-8-16(39-2)10-17(9-15)40-3/h6-12H,1-5H3,(H,34,36)(H,30,31,32)
InChIKeyWNBRQJYUCDOIJC-UHFFFAOYSA-N
MW623.64 g/mol
LogP4.22
Rot. Bonds9

About 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide

5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide (PubChem CID 59353471) has the molecular formula C25H24F3N7O5S2 and a molecular weight of 623.64 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide
PubChem CID59353471
Molecular FormulaC25H24F3N7O5S2
Molecular Weight623.64 g/mol
Exact Mass623.12
IUPAC Name5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cnc(SC)c(C(=O)NS(C)(=O)=O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C25H24F3N7O5S2/c1-13-6-20(25(26,27)28)33-35(13)21-19(14-7-18(23(41-4)29-11-14)22(36)34-42(5,37)38)12-30-24(32-21)31-15-8-16(39-2)10-17(9-15)40-3/h6-12H,1-5H3,(H,34,36)(H,30,31,32)
InChIKeyWNBRQJYUCDOIJC-UHFFFAOYSA-N
XLogP4.22
TPSA150.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.64
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide?
The IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide (CID 59353471) is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide is COc1cc(Nc2ncc(-c3cnc(SC)c(C(=O)NS(C)(=O)=O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1.
What is the InChIKey of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide?
The InChIKey is WNBRQJYUCDOIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O5S2/c1-13-6-20(25(26,27)28)33-35(13)21-19(14-7-18(23(41-4)29-11-14)22(36)34-42(5,37)38)12-30-24(32-21)31-15-8-16(39-2)10-17(9-15)40-3/h6-12H,1-5H3,(H,34,36)(H,30,31,32).
What are the key properties of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide?
5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide has a molecular weight of 623.64 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide is sourced from PubChem (CID 59353471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).