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

C24H22F3N7O5S2 — CID 59353223

IUPAC5-[2-(3,5-dimethoxyanilino)-4-[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(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
InChIInChI=1S/C24H22F3N7O5S2/c1-38-15-8-14(9-16(10-15)39-2)30-23-29-12-18(20(31-23)34-6-5-19(32-34)24(25,26)27)13-7-17(22(40-3)28-11-13)21(35)33-41(4,36)37/h5-12H,1-4H3,(H,33,35)(H,29,30,31)
InChIKeyGJKURPRTCKJOQP-UHFFFAOYSA-N
MW609.61 g/mol
LogP3.92
Rot. Bonds9

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

5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide (PubChem CID 59353223) has the molecular formula C24H22F3N7O5S2 and a molecular weight of 609.61 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide
PubChem CID59353223
Molecular FormulaC24H22F3N7O5S2
Molecular Weight609.61 g/mol
Exact Mass609.11
IUPAC Name5-[2-(3,5-dimethoxyanilino)-4-[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(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
InChIInChI=1S/C24H22F3N7O5S2/c1-38-15-8-14(9-16(10-15)39-2)30-23-29-12-18(20(31-23)34-6-5-19(32-34)24(25,26)27)13-7-17(22(40-3)28-11-13)21(35)33-41(4,36)37/h5-12H,1-4H3,(H,33,35)(H,29,30,31)
InChIKeyGJKURPRTCKJOQP-UHFFFAOYSA-N
XLogP3.92
TPSA150.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 53.92
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-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide?
The IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide (CID 59353223) is 5-[2-(3,5-dimethoxyanilino)-4-[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-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3,5-dimethoxyanilino)-4-[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(-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-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide?
The InChIKey is GJKURPRTCKJOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O5S2/c1-38-15-8-14(9-16(10-15)39-2)30-23-29-12-18(20(31-23)34-6-5-19(32-34)24(25,26)27)13-7-17(22(40-3)28-11-13)21(35)33-41(4,36)37/h5-12H,1-4H3,(H,33,35)(H,29,30,31).
What are the key properties of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide?
5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide has a molecular weight of 609.61 g/mol, XLogP of 3.92, 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-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methylsulfanyl-N-methylsulfonylpyridine-3-carboxamide is sourced from PubChem (CID 59353223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).