4-[8-chloro-3-(thiophen-3-ylmethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzonitrile

C20H11ClF3N3S — CID 53299753

IUPAC4-[8-chloro-3-(thiophen-3-ylmethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3c(Cl)cc(C(F)(F)F)cn3c2Cc2ccsc2)cc1
InChIInChI=1S/C20H11ClF3N3S/c21-16-8-15(20(22,23)24)10-27-17(7-13-5-6-28-11-13)18(26-19(16)27)14-3-1-12(9-25)2-4-14/h1-6,8,10-11H,7H2
InChIKeySVYJOPSBOSLPJF-UHFFFAOYSA-N
MW417.84 g/mol
LogP6.20
Rot. Bonds3

About 4-[8-chloro-3-(thiophen-3-ylmethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzonitrile

4-[8-chloro-3-(thiophen-3-ylmethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzonitrile (PubChem CID 53299753) has the molecular formula C20H11ClF3N3S and a molecular weight of 417.84 g/mol. Its IUPAC name is 4-[8-chloro-3-(thiophen-3-ylmethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-chloro-3-(thiophen-3-ylmethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzonitrile
PubChem CID53299753
Molecular FormulaC20H11ClF3N3S
Molecular Weight417.84 g/mol
Exact Mass417.03
IUPAC Name4-[8-chloro-3-(thiophen-3-ylmethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3c(Cl)cc(C(F)(F)F)cn3c2Cc2ccsc2)cc1
InChIInChI=1S/C20H11ClF3N3S/c21-16-8-15(20(22,23)24)10-27-17(7-13-5-6-28-11-13)18(26-19(16)27)14-3-1-12(9-25)2-4-14/h1-6,8,10-11H,7H2
InChIKeySVYJOPSBOSLPJF-UHFFFAOYSA-N
XLogP6.20
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.84
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-3-(thiophen-3-ylmethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzonitrile?
The IUPAC name of 4-[8-chloro-3-(thiophen-3-ylmethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzonitrile (CID 53299753) is 4-[8-chloro-3-(thiophen-3-ylmethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 4-[8-chloro-3-(thiophen-3-ylmethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzonitrile?
The canonical SMILES for 4-[8-chloro-3-(thiophen-3-ylmethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzonitrile is N#Cc1ccc(-c2nc3c(Cl)cc(C(F)(F)F)cn3c2Cc2ccsc2)cc1.
What is the InChIKey of 4-[8-chloro-3-(thiophen-3-ylmethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzonitrile?
The InChIKey is SVYJOPSBOSLPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF3N3S/c21-16-8-15(20(22,23)24)10-27-17(7-13-5-6-28-11-13)18(26-19(16)27)14-3-1-12(9-25)2-4-14/h1-6,8,10-11H,7H2.
What are the key properties of 4-[8-chloro-3-(thiophen-3-ylmethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzonitrile?
4-[8-chloro-3-(thiophen-3-ylmethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzonitrile has a molecular weight of 417.84 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-chloro-3-(thiophen-3-ylmethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 53299753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).