1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C28H20F5N3O2S — CID 59726479

IUPAC1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=C(C)c1cc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cnc1OCC
InChIInChI=1S/C28H20F5N3O2S/c1-4-38-26-20(15(2)3)7-17(12-35-26)18-8-25(39-14-18)24-10-22(28(31,32)33)21(11-34)27(37)36(24)13-16-5-6-19(29)9-23(16)30/h5-10,12,14H,2,4,13H2,1,3H3
InChIKeyNDURZCOHRHZODW-UHFFFAOYSA-N
MW557.54 g/mol
LogP7.29
Rot. Bonds7

About 1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726479) has the molecular formula C28H20F5N3O2S and a molecular weight of 557.54 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726479
Molecular FormulaC28H20F5N3O2S
Molecular Weight557.54 g/mol
Exact Mass557.12
IUPAC Name1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=C(C)c1cc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cnc1OCC
InChIInChI=1S/C28H20F5N3O2S/c1-4-38-26-20(15(2)3)7-17(12-35-26)18-8-25(39-14-18)24-10-22(28(31,32)33)21(11-34)27(37)36(24)13-16-5-6-19(29)9-23(16)30/h5-10,12,14H,2,4,13H2,1,3H3
InChIKeyNDURZCOHRHZODW-UHFFFAOYSA-N
XLogP7.29
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.54
LogP ≤ 57.29
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-5-prop-1-en-2-yl-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-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726479) is 1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-5-prop-1-en-2-yl-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-5-prop-1-en-2-yl-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-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is C=C(C)c1cc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cnc1OCC.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is NDURZCOHRHZODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F5N3O2S/c1-4-38-26-20(15(2)3)7-17(12-35-26)18-8-25(39-14-18)24-10-22(28(31,32)33)21(11-34)27(37)36(24)13-16-5-6-19(29)9-23(16)30/h5-10,12,14H,2,4,13H2,1,3H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-difluorophenyl)methyl]-6-[4-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 557.54 g/mol, XLogP of 7.29, 7 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-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).