5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(2-methyl-4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide

C26H28F2N2O4S — CID 73296698

IUPAC5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(2-methyl-4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
SMILESCc1cc(S(C)(=O)=O)ccc1CNC(=O)c1cn(C(C)C)c(C)c(-c2cccc(C(F)F)c2)c1=O
InChIInChI=1S/C26H28F2N2O4S/c1-15(2)30-14-22(24(31)23(17(30)4)18-7-6-8-19(12-18)25(27)28)26(32)29-13-20-9-10-21(11-16(20)3)35(5,33)34/h6-12,14-15,25H,13H2,1-5H3,(H,29,32)
InChIKeyPSAMJWPINBIBBT-UHFFFAOYSA-N
MW502.58 g/mol
LogP4.98
Rot. Bonds7

About 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(2-methyl-4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide

5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(2-methyl-4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide (PubChem CID 73296698) has the molecular formula C26H28F2N2O4S and a molecular weight of 502.58 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(2-methyl-4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(2-methyl-4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
PubChem CID73296698
Molecular FormulaC26H28F2N2O4S
Molecular Weight502.58 g/mol
Exact Mass502.17
IUPAC Name5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(2-methyl-4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
SMILESCc1cc(S(C)(=O)=O)ccc1CNC(=O)c1cn(C(C)C)c(C)c(-c2cccc(C(F)F)c2)c1=O
InChIInChI=1S/C26H28F2N2O4S/c1-15(2)30-14-22(24(31)23(17(30)4)18-7-6-8-19(12-18)25(27)28)26(32)29-13-20-9-10-21(11-16(20)3)35(5,33)34/h6-12,14-15,25H,13H2,1-5H3,(H,29,32)
InChIKeyPSAMJWPINBIBBT-UHFFFAOYSA-N
XLogP4.98
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(2-methyl-4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(2-methyl-4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide (CID 73296698) is 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(2-methyl-4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(2-methyl-4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(2-methyl-4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide is Cc1cc(S(C)(=O)=O)ccc1CNC(=O)c1cn(C(C)C)c(C)c(-c2cccc(C(F)F)c2)c1=O.
What is the InChIKey of 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(2-methyl-4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The InChIKey is PSAMJWPINBIBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O4S/c1-15(2)30-14-22(24(31)23(17(30)4)18-7-6-8-19(12-18)25(27)28)26(32)29-13-20-9-10-21(11-16(20)3)35(5,33)34/h6-12,14-15,25H,13H2,1-5H3,(H,29,32).
What are the key properties of 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(2-methyl-4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(2-methyl-4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(2-methyl-4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 73296698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).