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

C28H22F5N3O2S — CID 59726638

IUPAC1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-propan-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCOc1ncc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc1C(C)C
InChIInChI=1S/C28H22F5N3O2S/c1-4-38-26-19(15(2)3)9-17(13-35-26)24-7-8-25(39-24)23-11-21(28(31,32)33)20(12-34)27(37)36(23)14-16-5-6-18(29)10-22(16)30/h5-11,13,15H,4,14H2,1-3H3
InChIKeyBUSYUOPLQRCVAJ-UHFFFAOYSA-N
MW559.56 g/mol
LogP7.38
Rot. Bonds7

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

1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-propan-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726638) has the molecular formula C28H22F5N3O2S and a molecular weight of 559.56 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-propan-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-propan-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726638
Molecular FormulaC28H22F5N3O2S
Molecular Weight559.56 g/mol
Exact Mass559.14
IUPAC Name1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-propan-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCOc1ncc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc1C(C)C
InChIInChI=1S/C28H22F5N3O2S/c1-4-38-26-19(15(2)3)9-17(13-35-26)24-7-8-25(39-24)23-11-21(28(31,32)33)20(12-34)27(37)36(23)14-16-5-6-18(29)10-22(16)30/h5-11,13,15H,4,14H2,1-3H3
InChIKeyBUSYUOPLQRCVAJ-UHFFFAOYSA-N
XLogP7.38
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 57.38
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-[5-(6-ethoxy-5-propan-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-propan-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726638) is 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-propan-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-[5-(6-ethoxy-5-propan-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-propan-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CCOc1ncc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc1C(C)C.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-propan-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is BUSYUOPLQRCVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F5N3O2S/c1-4-38-26-19(15(2)3)9-17(13-35-26)24-7-8-25(39-24)23-11-21(28(31,32)33)20(12-34)27(37)36(23)14-16-5-6-18(29)10-22(16)30/h5-11,13,15H,4,14H2,1-3H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-propan-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-propan-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 559.56 g/mol, XLogP of 7.38, 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-[5-(6-ethoxy-5-propan-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).