1-[(2-fluorophenyl)methyl]-6-[4-(3-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C25H16F4N2O4S — CID 59726608

IUPAC1-[(2-fluorophenyl)methyl]-6-[4-(3-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1cccc(-c2coc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccccc3F)c2)c1
InChIInChI=1S/C25H16F4N2O4S/c1-36(33,34)18-7-4-6-15(9-18)17-10-23(35-14-17)22-11-20(25(27,28)29)19(12-30)24(32)31(22)13-16-5-2-3-8-21(16)26/h2-11,14H,13H2,1H3
InChIKeyCQRVSSNIEGMLPV-UHFFFAOYSA-N
MW516.47 g/mol
LogP5.26
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-6-[4-(3-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2-fluorophenyl)methyl]-6-[4-(3-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726608) has the molecular formula C25H16F4N2O4S and a molecular weight of 516.47 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-6-[4-(3-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-6-[4-(3-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726608
Molecular FormulaC25H16F4N2O4S
Molecular Weight516.47 g/mol
Exact Mass516.08
IUPAC Name1-[(2-fluorophenyl)methyl]-6-[4-(3-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1cccc(-c2coc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccccc3F)c2)c1
InChIInChI=1S/C25H16F4N2O4S/c1-36(33,34)18-7-4-6-15(9-18)17-10-23(35-14-17)22-11-20(25(27,28)29)19(12-30)24(32)31(22)13-16-5-2-3-8-21(16)26/h2-11,14H,13H2,1H3
InChIKeyCQRVSSNIEGMLPV-UHFFFAOYSA-N
XLogP5.26
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.47
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-6-[4-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726353
1-[(2,4-difluorophenyl)methyl]-6-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726531
1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67389877
1-[(2,4-difluorophenyl)methyl]-6-[3-(3-methylsulfonyl-5-propan-2-ylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726277
1-[(2,4-difluorophenyl)methyl]-6-[4-(6-methylsulfonyl-5-prop-1-en-2-yl-3-pyridinyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726447
1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67341009
1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726694
1-[(2,4-difluorophenyl)methyl]-6-[4-[4-methoxy-3-(1,1,2-trifluoroethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 87746407
1-[(2-chlorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726567
6-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726399
1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[3-[3-propylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726839
1-[(2,4-difluorophenyl)methyl]-6-[3-(4-ethoxy-3-methylsulfonylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726433

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-6-[4-(3-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-6-[4-(3-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726608) is 1-[(2-fluorophenyl)methyl]-6-[4-(3-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-6-[4-(3-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-6-[4-(3-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CS(=O)(=O)c1cccc(-c2coc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccccc3F)c2)c1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-6-[4-(3-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is CQRVSSNIEGMLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N2O4S/c1-36(33,34)18-7-4-6-15(9-18)17-10-23(35-14-17)22-11-20(25(27,28)29)19(12-30)24(32)31(22)13-16-5-2-3-8-21(16)26/h2-11,14H,13H2,1H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-6-[4-(3-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2-fluorophenyl)methyl]-6-[4-(3-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 516.47 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-6-[4-(3-methylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).