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

C27H18F5N3O4S — CID 59726447

IUPAC1-[(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
SMILESC=C(C)c1cc(-c2coc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cnc1S(C)(=O)=O
InChIInChI=1S/C27H18F5N3O4S/c1-14(2)19-6-16(11-34-25(19)40(3,37)38)17-7-24(39-13-17)23-9-21(27(30,31)32)20(10-33)26(36)35(23)12-15-4-5-18(28)8-22(15)29/h4-9,11,13H,1,12H2,2-3H3
InChIKeyWRGAUEPDIXUAIU-UHFFFAOYSA-N
MW575.52 g/mol
LogP5.82
Rot. Bonds6

About 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

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 (PubChem CID 59726447) has the molecular formula C27H18F5N3O4S and a molecular weight of 575.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID59726447
Molecular FormulaC27H18F5N3O4S
Molecular Weight575.52 g/mol
Exact Mass575.09
IUPAC Name1-[(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
SMILESC=C(C)c1cc(-c2coc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cnc1S(C)(=O)=O
InChIInChI=1S/C27H18F5N3O4S/c1-14(2)19-6-16(11-34-25(19)40(3,37)38)17-7-24(39-13-17)23-9-21(27(30,31)32)20(10-33)26(36)35(23)12-15-4-5-18(28)8-22(15)29/h4-9,11,13H,1,12H2,2-3H3
InChIKeyWRGAUEPDIXUAIU-UHFFFAOYSA-N
XLogP5.82
TPSA105.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.52
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)c1cc(-c2coc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cnc1S(C)(=O)=O.
What is the InChIKey of 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?
The InChIKey is WRGAUEPDIXUAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F5N3O4S/c1-14(2)19-6-16(11-34-25(19)40(3,37)38)17-7-24(39-13-17)23-9-21(27(30,31)32)20(10-33)26(36)35(23)12-15-4-5-18(28)8-22(15)29/h4-9,11,13H,1,12H2,2-3H3.
What are the key properties of 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?
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 has a molecular weight of 575.52 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59726447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).