5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-ethylsulfonyl-1-(2-methoxyethyl)-2-oxopyridine-3-carboxamide

C28H30F3N7O7S — CID 59353263

IUPAC5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-ethylsulfonyl-1-(2-methoxyethyl)-2-oxopyridine-3-carboxamide
SMILESCCS(=O)(=O)NC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2nc(C(F)(F)F)cc2C)cn(CCOC)c1=O
InChIInChI=1S/C28H30F3N7O7S/c1-6-46(41,42)36-25(39)21-10-17(15-37(26(21)40)7-8-43-3)22-14-32-27(33-18-11-19(44-4)13-20(12-18)45-5)34-24(22)38-16(2)9-23(35-38)28(29,30)31/h9-15H,6-8H2,1-5H3,(H,36,39)(H,32,33,34)
InChIKeyHOAVQHPPUJLOQE-UHFFFAOYSA-N
MW665.65 g/mol
LogP3.30
Rot. Bonds12

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

5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-ethylsulfonyl-1-(2-methoxyethyl)-2-oxopyridine-3-carboxamide (PubChem CID 59353263) has the molecular formula C28H30F3N7O7S and a molecular weight of 665.65 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-ethylsulfonyl-1-(2-methoxyethyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-ethylsulfonyl-1-(2-methoxyethyl)-2-oxopyridine-3-carboxamide
PubChem CID59353263
Molecular FormulaC28H30F3N7O7S
Molecular Weight665.65 g/mol
Exact Mass665.19
IUPAC Name5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-ethylsulfonyl-1-(2-methoxyethyl)-2-oxopyridine-3-carboxamide
SMILESCCS(=O)(=O)NC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2nc(C(F)(F)F)cc2C)cn(CCOC)c1=O
InChIInChI=1S/C28H30F3N7O7S/c1-6-46(41,42)36-25(39)21-10-17(15-37(26(21)40)7-8-43-3)22-14-32-27(33-18-11-19(44-4)13-20(12-18)45-5)34-24(22)38-16(2)9-23(35-38)28(29,30)31/h9-15H,6-8H2,1-5H3,(H,36,39)(H,32,33,34)
InChIKeyHOAVQHPPUJLOQE-UHFFFAOYSA-N
XLogP3.30
TPSA168.56 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.65
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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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]-N-ethylsulfonyl-1-(2-methoxyethyl)-2-oxopyridine-3-carboxamide?
The IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-ethylsulfonyl-1-(2-methoxyethyl)-2-oxopyridine-3-carboxamide (CID 59353263) is 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-ethylsulfonyl-1-(2-methoxyethyl)-2-oxopyridine-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-ethylsulfonyl-1-(2-methoxyethyl)-2-oxopyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-ethylsulfonyl-1-(2-methoxyethyl)-2-oxopyridine-3-carboxamide is CCS(=O)(=O)NC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2nc(C(F)(F)F)cc2C)cn(CCOC)c1=O.
What is the InChIKey of 5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-ethylsulfonyl-1-(2-methoxyethyl)-2-oxopyridine-3-carboxamide?
The InChIKey is HOAVQHPPUJLOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O7S/c1-6-46(41,42)36-25(39)21-10-17(15-37(26(21)40)7-8-43-3)22-14-32-27(33-18-11-19(44-4)13-20(12-18)45-5)34-24(22)38-16(2)9-23(35-38)28(29,30)31/h9-15H,6-8H2,1-5H3,(H,36,39)(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-ethylsulfonyl-1-(2-methoxyethyl)-2-oxopyridine-3-carboxamide?
5-[2-(3,5-dimethoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-ethylsulfonyl-1-(2-methoxyethyl)-2-oxopyridine-3-carboxamide has a molecular weight of 665.65 g/mol, XLogP of 3.30, 12 rotatable bonds, 2 hydrogen bond donors, and 13 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-ethylsulfonyl-1-(2-methoxyethyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59353263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).