2-fluoro-4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylthiophen-3-yl]benzonitrile

C22H18F2N2S — CID 174167484

IUPAC2-fluoro-4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylthiophen-3-yl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)c(F)c2)c(-c2ccc(N3CCCC3)cc2F)s1
InChIInChI=1S/C22H18F2N2S/c1-14-10-19(15-4-5-16(13-25)20(23)11-15)22(27-14)18-7-6-17(12-21(18)24)26-8-2-3-9-26/h4-7,10-12H,2-3,8-9H2,1H3
InChIKeyADWPVNCDUVYCAG-UHFFFAOYSA-N
MW380.46 g/mol
LogP6.14
Rot. Bonds3

About 2-fluoro-4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylthiophen-3-yl]benzonitrile

2-fluoro-4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylthiophen-3-yl]benzonitrile (PubChem CID 174167484) has the molecular formula C22H18F2N2S and a molecular weight of 380.46 g/mol. Its IUPAC name is 2-fluoro-4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylthiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylthiophen-3-yl]benzonitrile
PubChem CID174167484
Molecular FormulaC22H18F2N2S
Molecular Weight380.46 g/mol
Exact Mass380.12
IUPAC Name2-fluoro-4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylthiophen-3-yl]benzonitrile
SMILESCc1cc(-c2ccc(C#N)c(F)c2)c(-c2ccc(N3CCCC3)cc2F)s1
InChIInChI=1S/C22H18F2N2S/c1-14-10-19(15-4-5-16(13-25)20(23)11-15)22(27-14)18-7-6-17(12-21(18)24)26-8-2-3-9-26/h4-7,10-12H,2-3,8-9H2,1H3
InChIKeyADWPVNCDUVYCAG-UHFFFAOYSA-N
XLogP6.14
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylthiophen-3-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylthiophen-3-yl]benzonitrile (CID 174167484) is 2-fluoro-4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylthiophen-3-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylthiophen-3-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylthiophen-3-yl]benzonitrile is Cc1cc(-c2ccc(C#N)c(F)c2)c(-c2ccc(N3CCCC3)cc2F)s1.
What is the InChIKey of 2-fluoro-4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylthiophen-3-yl]benzonitrile?
The InChIKey is ADWPVNCDUVYCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2S/c1-14-10-19(15-4-5-16(13-25)20(23)11-15)22(27-14)18-7-6-17(12-21(18)24)26-8-2-3-9-26/h4-7,10-12H,2-3,8-9H2,1H3.
What are the key properties of 2-fluoro-4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylthiophen-3-yl]benzonitrile?
2-fluoro-4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylthiophen-3-yl]benzonitrile has a molecular weight of 380.46 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-5-methylthiophen-3-yl]benzonitrile is sourced from PubChem (CID 174167484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).