1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C25H16F5N3O2S — CID 59726403

IUPAC1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCOc1ccc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cn1
InChIInChI=1S/C25H16F5N3O2S/c1-2-35-23-6-4-14(11-32-23)16-7-22(36-13-16)21-9-19(25(28,29)30)18(10-31)24(34)33(21)12-15-3-5-17(26)8-20(15)27/h3-9,11,13H,2,12H2,1H3
InChIKeyIALYQCLODRELTE-UHFFFAOYSA-N
MW517.48 g/mol
LogP6.25
Rot. Bonds6

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

1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726403) has the molecular formula C25H16F5N3O2S and a molecular weight of 517.48 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726403
Molecular FormulaC25H16F5N3O2S
Molecular Weight517.48 g/mol
Exact Mass517.09
IUPAC Name1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCOc1ccc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cn1
InChIInChI=1S/C25H16F5N3O2S/c1-2-35-23-6-4-14(11-32-23)16-7-22(36-13-16)21-9-19(25(28,29)30)18(10-31)24(34)33(21)12-15-3-5-17(26)8-20(15)27/h3-9,11,13H,2,12H2,1H3
InChIKeyIALYQCLODRELTE-UHFFFAOYSA-N
XLogP6.25
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.48
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726403) is 1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CCOc1ccc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cn1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is IALYQCLODRELTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F5N3O2S/c1-2-35-23-6-4-14(11-32-23)16-7-22(36-13-16)21-9-19(25(28,29)30)18(10-31)24(34)33(21)12-15-3-5-17(26)8-20(15)27/h3-9,11,13H,2,12H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 517.48 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).