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

C26H27F3N2O5S — CID 154376499

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

1-[(2S)-1-methoxypropan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide (PubChem CID 154376499) has the molecular formula C26H27F3N2O5S and a molecular weight of 536.57 g/mol. Its IUPAC name is 1-[(2S)-1-methoxypropan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-1-methoxypropan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
• PubChem CID: 154376499
• Molecular Formula: C26H27F3N2O5S
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.16
• IUPAC Name: 1-[(2S)-1-methoxypropan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
• SMILES: COC[C@H](C)n1c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(=O)c(-c2cccc(C(F)(F)F)c2)c1C
• InChI: InChI=1S/C26H27F3N2O5S/c1-16(15-36-3)31-17(2)24(19-6-5-7-20(12-19)26(27,28)29)23(32)13-22(31)25(33)30-14-18-8-10-21(11-9-18)37(4,34)35/h5-13,16H,14-15H2,1-4H3,(H,30,33)/t16-/m0/s1
• InChIKey: WAMQOGXKXHMBMS-INIZCTEOSA-N
• XLogP: 4.38
• TPSA: 94.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methoxypropan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?

The IUPAC name of 1-[(2S)-1-methoxypropan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide (CID 154376499) is 1-[(2S)-1-methoxypropan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-1-methoxypropan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?

The canonical SMILES for 1-[(2S)-1-methoxypropan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide is COC[C@H](C)n1c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(=O)c(-c2cccc(C(F)(F)F)c2)c1C.

What is the InChIKey of 1-[(2S)-1-methoxypropan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?

The InChIKey is WAMQOGXKXHMBMS-INIZCTEOSA-N. The full InChI is InChI=1S/C26H27F3N2O5S/c1-16(15-36-3)31-17(2)24(19-6-5-7-20(12-19)26(27,28)29)23(32)13-22(31)25(33)30-14-18-8-10-21(11-9-18)37(4,34)35/h5-13,16H,14-15H2,1-4H3,(H,30,33)/t16-/m0/s1.

What are the key properties of 1-[(2S)-1-methoxypropan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?

1-[(2S)-1-methoxypropan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide has a molecular weight of 536.57 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-methoxypropan-2-yl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 154376499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).