1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C28H21F5N2OS2 — CID 143195313

IUPAC1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCSc1cc(CC)cc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)c1
InChIInChI=1S/C28H21F5N2OS2/c1-3-16-9-18(11-20(10-16)37-4-2)25-7-8-26(38-25)24-13-22(28(31,32)33)21(14-34)27(36)35(24)15-17-5-6-19(29)12-23(17)30/h5-13H,3-4,15H2,1-2H3
InChIKeyOQLDINRBWMUGRQ-UHFFFAOYSA-N
MW560.61 g/mol
LogP8.14
Rot. Bonds7

About 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 143195313) has the molecular formula C28H21F5N2OS2 and a molecular weight of 560.61 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID143195313
Molecular FormulaC28H21F5N2OS2
Molecular Weight560.61 g/mol
Exact Mass560.10
IUPAC Name1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCSc1cc(CC)cc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)c1
InChIInChI=1S/C28H21F5N2OS2/c1-3-16-9-18(11-20(10-16)37-4-2)25-7-8-26(38-25)24-13-22(28(31,32)33)21(14-34)27(36)35(24)15-17-5-6-19(29)12-23(17)30/h5-13H,3-4,15H2,1-2H3
InChIKeyOQLDINRBWMUGRQ-UHFFFAOYSA-N
XLogP8.14
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 143195313) is 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CCSc1cc(CC)cc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)c1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is OQLDINRBWMUGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5N2OS2/c1-3-16-9-18(11-20(10-16)37-4-2)25-7-8-26(38-25)24-13-22(28(31,32)33)21(14-34)27(36)35(24)15-17-5-6-19(29)12-23(17)30/h5-13H,3-4,15H2,1-2H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 560.61 g/mol, XLogP of 8.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 143195313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).