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

C26H26F3N7O5S — CID 59353455

IUPAC5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cncc(C(=O)NCCS(C)(=O)=O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C26H26F3N7O5S/c1-15-7-22(26(27,28)29)35-36(15)23-21(16-8-17(13-30-12-16)24(37)31-5-6-42(4,38)39)14-32-25(34-23)33-18-9-19(40-2)11-20(10-18)41-3/h7-14H,5-6H2,1-4H3,(H,31,37)(H,32,33,34)
InChIKeyPJCNPMGJHWTHEP-UHFFFAOYSA-N
MW605.60 g/mol
LogP3.59
Rot. Bonds10

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

5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide (PubChem CID 59353455) has the molecular formula C26H26F3N7O5S and a molecular weight of 605.60 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide
PubChem CID59353455
Molecular FormulaC26H26F3N7O5S
Molecular Weight605.60 g/mol
Exact Mass605.17
IUPAC Name5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cncc(C(=O)NCCS(C)(=O)=O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
InChIInChI=1S/C26H26F3N7O5S/c1-15-7-22(26(27,28)29)35-36(15)23-21(16-8-17(13-30-12-16)24(37)31-5-6-42(4,38)39)14-32-25(34-23)33-18-9-19(40-2)11-20(10-18)41-3/h7-14H,5-6H2,1-4H3,(H,31,37)(H,32,33,34)
InChIKeyPJCNPMGJHWTHEP-UHFFFAOYSA-N
XLogP3.59
TPSA150.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.60
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide?
The IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide (CID 59353455) is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide is COc1cc(Nc2ncc(-c3cncc(C(=O)NCCS(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]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide?
The InChIKey is PJCNPMGJHWTHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O5S/c1-15-7-22(26(27,28)29)35-36(15)23-21(16-8-17(13-30-12-16)24(37)31-5-6-42(4,38)39)14-32-25(34-23)33-18-9-19(40-2)11-20(10-18)41-3/h7-14H,5-6H2,1-4H3,(H,31,37)(H,32,33,34).
What are the key properties of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide?
5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide has a molecular weight of 605.60 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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]-N-(2-methylsulfonylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 59353455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).