1-[(4-cyano-2-fluorophenyl)methyl]-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxamide

C30H24F3N3O4S — CID 86711569

IUPAC1-[(4-cyano-2-fluorophenyl)methyl]-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxamide
SMILESCc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cn1Cc1ccc(C#N)cc1F
InChIInChI=1S/C30H24F3N3O4S/c1-18-27(21-4-3-5-22(13-21)29(32)33)28(37)25(17-36(18)16-23-9-6-20(14-34)12-26(23)31)30(38)35-15-19-7-10-24(11-8-19)41(2,39)40/h3-13,17,29H,15-16H2,1-2H3,(H,35,38)
InChIKeyXXJNPCMSRKKECU-UHFFFAOYSA-N
MW579.60 g/mol
LogP5.15
Rot. Bonds8

About 1-[(4-cyano-2-fluorophenyl)methyl]-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxamide

1-[(4-cyano-2-fluorophenyl)methyl]-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxamide (PubChem CID 86711569) has the molecular formula C30H24F3N3O4S and a molecular weight of 579.60 g/mol. Its IUPAC name is 1-[(4-cyano-2-fluorophenyl)methyl]-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyano-2-fluorophenyl)methyl]-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxamide
PubChem CID86711569
Molecular FormulaC30H24F3N3O4S
Molecular Weight579.60 g/mol
Exact Mass579.14
IUPAC Name1-[(4-cyano-2-fluorophenyl)methyl]-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxamide
SMILESCc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cn1Cc1ccc(C#N)cc1F
InChIInChI=1S/C30H24F3N3O4S/c1-18-27(21-4-3-5-22(13-21)29(32)33)28(37)25(17-36(18)16-23-9-6-20(14-34)12-26(23)31)30(38)35-15-19-7-10-24(11-8-19)41(2,39)40/h3-13,17,29H,15-16H2,1-2H3,(H,35,38)
InChIKeyXXJNPCMSRKKECU-UHFFFAOYSA-N
XLogP5.15
TPSA109.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 73050887
N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 123685161
5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 127053924
5-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 127053931
1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 144577015
3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium
CID 144577023
4-[1-[3-[3-(difluoromethyl)phenyl]-2-methyl-4-oxo-5-propanoyl-1-pyridinyl]ethyl]benzonitrile
CID 122642875
N-[(4-cyclopropylsulfonylphenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 73296560
1-ethyl-6-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 127053905
N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]-3-fluorophenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 123398999
N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-1-(2-methylpyrazol-3-yl)-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 73332357
N-[(4-cyano-2-fluorophenyl)methyl]-4-(2-methylpropyl)benzamide
CID 86893384

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxamide (CID 86711569) is 1-[(4-cyano-2-fluorophenyl)methyl]-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(4-cyano-2-fluorophenyl)methyl]-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(4-cyano-2-fluorophenyl)methyl]-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxamide is Cc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cn1Cc1ccc(C#N)cc1F.
What is the InChIKey of 1-[(4-cyano-2-fluorophenyl)methyl]-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxamide?
The InChIKey is XXJNPCMSRKKECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O4S/c1-18-27(21-4-3-5-22(13-21)29(32)33)28(37)25(17-36(18)16-23-9-6-20(14-34)12-26(23)31)30(38)35-15-19-7-10-24(11-8-19)41(2,39)40/h3-13,17,29H,15-16H2,1-2H3,(H,35,38).
What are the key properties of 1-[(4-cyano-2-fluorophenyl)methyl]-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxamide?
1-[(4-cyano-2-fluorophenyl)methyl]-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxamide has a molecular weight of 579.60 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-fluorophenyl)methyl]-5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 86711569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).