1-[(2S)-butan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide

C25H26F3N3O4S — CID 73296272

IUPAC1-[(2S)-butan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide
SMILESCC[C@H](C)n1cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)c(-c2ccnc(C(F)(F)F)c2)c1C
InChIInChI=1S/C25H26F3N3O4S/c1-5-15(2)31-14-20(24(33)30-13-17-6-8-19(9-7-17)36(4,34)35)23(32)22(16(31)3)18-10-11-29-21(12-18)25(26,27)28/h6-12,14-15H,5,13H2,1-4H3,(H,30,33)/t15-/m0/s1
InChIKeyJMEVCSBOZBTHFT-HNNXBMFYSA-N
MW521.56 g/mol
LogP4.54
Rot. Bonds7

About 1-[(2S)-butan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide

1-[(2S)-butan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide (PubChem CID 73296272) has the molecular formula C25H26F3N3O4S and a molecular weight of 521.56 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide
PubChem CID73296272
Molecular FormulaC25H26F3N3O4S
Molecular Weight521.56 g/mol
Exact Mass521.16
IUPAC Name1-[(2S)-butan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide
SMILESCC[C@H](C)n1cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)c(-c2ccnc(C(F)(F)F)c2)c1C
InChIInChI=1S/C25H26F3N3O4S/c1-5-15(2)31-14-20(24(33)30-13-17-6-8-19(9-7-17)36(4,34)35)23(32)22(16(31)3)18-10-11-29-21(12-18)25(26,27)28/h6-12,14-15H,5,13H2,1-4H3,(H,30,33)/t15-/m0/s1
InChIKeyJMEVCSBOZBTHFT-HNNXBMFYSA-N
XLogP4.54
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(2S)-butan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide (CID 73296272) is 1-[(2S)-butan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(2S)-butan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide is CC[C@H](C)n1cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)c(-c2ccnc(C(F)(F)F)c2)c1C.
What is the InChIKey of 1-[(2S)-butan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide?
The InChIKey is JMEVCSBOZBTHFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26F3N3O4S/c1-5-15(2)31-14-20(24(33)30-13-17-6-8-19(9-7-17)36(4,34)35)23(32)22(16(31)3)18-10-11-29-21(12-18)25(26,27)28/h6-12,14-15H,5,13H2,1-4H3,(H,30,33)/t15-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide?
1-[(2S)-butan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide has a molecular weight of 521.56 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[2-(trifluoromethyl)-4-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 73296272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).