bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[(2,4-difluorophenyl)methyl]-6-[4-[2-methylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C32H18F8N2O2S2 — CID 87381930

About bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[(2,4-difluorophenyl)methyl]-6-[4-[2-methylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[(2,4-difluorophenyl)methyl]-6-[4-[2-methylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 87381930) has the molecular formula C32H18F8N2O2S2 and a molecular weight of 678.63 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[(2,4-difluorophenyl)methyl]-6-[4-[2-methylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[(2,4-difluorophenyl)methyl]-6-[4-[2-methylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 87381930
• Molecular Formula: C32H18F8N2O2S2
• Molecular Weight: 678.63 g/mol
• Exact Mass: 678.07
• IUPAC Name: bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[(2,4-difluorophenyl)methyl]-6-[4-[2-methylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: CS(=O)c1ccc(C(F)(F)F)cc1-c1csc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(F)cc2F)c1.c1cc2cc-2c1
• InChI: InChI=1S/C26H14F8N2O2S2.C6H4/c1-40(38)23-5-3-15(25(29,30)31)7-17(23)14-6-22(39-12-14)21-9-19(26(32,33)34)18(10-35)24(37)36(21)11-13-2-4-16(27)8-20(13)28;1-2-5-4-6(5)3-1/h2-9,12H,11H2,1H3;1-4H
• InChIKey: XYGMDOZOTXEGHB-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 62.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.63
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[(2,4-difluorophenyl)methyl]-6-[4-[2-methylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[(2,4-difluorophenyl)methyl]-6-[4-[2-methylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 87381930) is bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[(2,4-difluorophenyl)methyl]-6-[4-[2-methylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[(2,4-difluorophenyl)methyl]-6-[4-[2-methylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[(2,4-difluorophenyl)methyl]-6-[4-[2-methylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CS(=O)c1ccc(C(F)(F)F)cc1-c1csc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(F)cc2F)c1.c1cc2cc-2c1.

What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[(2,4-difluorophenyl)methyl]-6-[4-[2-methylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is XYGMDOZOTXEGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F8N2O2S2.C6H4/c1-40(38)23-5-3-15(25(29,30)31)7-17(23)14-6-22(39-12-14)21-9-19(26(32,33)34)18(10-35)24(37)36(21)11-13-2-4-16(27)8-20(13)28;1-2-5-4-6(5)3-1/h2-9,12H,11H2,1H3;1-4H.

What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[(2,4-difluorophenyl)methyl]-6-[4-[2-methylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[(2,4-difluorophenyl)methyl]-6-[4-[2-methylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 678.63 g/mol, XLogP of 8.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;1-[(2,4-difluorophenyl)methyl]-6-[4-[2-methylsulfinyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 87381930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).