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

C27H17F8N3O2S — CID 59726440

IUPAC1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(C)Oc1ncc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc1C(F)(F)F
InChIInChI=1S/C27H17F8N3O2S/c1-13(2)40-24-19(27(33,34)35)7-15(11-37-24)22-5-6-23(41-22)21-9-18(26(30,31)32)17(10-36)25(39)38(21)12-14-3-4-16(28)8-20(14)29/h3-9,11,13H,12H2,1-2H3
InChIKeyAREXPDLPARKKEK-UHFFFAOYSA-N
MW599.50 g/mol
LogP7.66
Rot. Bonds6

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

1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726440) has the molecular formula C27H17F8N3O2S and a molecular weight of 599.50 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726440
Molecular FormulaC27H17F8N3O2S
Molecular Weight599.50 g/mol
Exact Mass599.09
IUPAC Name1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(C)Oc1ncc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc1C(F)(F)F
InChIInChI=1S/C27H17F8N3O2S/c1-13(2)40-24-19(27(33,34)35)7-15(11-37-24)22-5-6-23(41-22)21-9-18(26(30,31)32)17(10-36)25(39)38(21)12-14-3-4-16(28)8-20(14)29/h3-9,11,13H,12H2,1-2H3
InChIKeyAREXPDLPARKKEK-UHFFFAOYSA-N
XLogP7.66
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.50
LogP ≤ 57.66
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]-2-oxo-6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726440) is 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is CC(C)Oc1ncc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc1C(F)(F)F.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is AREXPDLPARKKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F8N3O2S/c1-13(2)40-24-19(27(33,34)35)7-15(11-37-24)22-5-6-23(41-22)21-9-18(26(30,31)32)17(10-36)25(39)38(21)12-14-3-4-16(28)8-20(14)29/h3-9,11,13H,12H2,1-2H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 599.50 g/mol, XLogP of 7.66, 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]-2-oxo-6-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).