2-(4-chloroimidazol-1-yl)-5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile

C22H17ClFN7 — CID 46864631

IUPAC2-(4-chloroimidazol-1-yl)-5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
SMILESN#Cc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C22H17ClFN7/c23-20-12-30(13-26-20)19-8-7-17(10-15(19)11-25)27-22-28-21-18(2-1-9-31(21)29-22)14-3-5-16(24)6-4-14/h3-8,10,12-13,18H,1-2,9H2,(H,27,29)
InChIKeyBVCWYGUUPRWTEA-UHFFFAOYSA-N
MW433.88 g/mol
LogP4.80
Rot. Bonds4

About 2-(4-chloroimidazol-1-yl)-5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile

2-(4-chloroimidazol-1-yl)-5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile (PubChem CID 46864631) has the molecular formula C22H17ClFN7 and a molecular weight of 433.88 g/mol. Its IUPAC name is 2-(4-chloroimidazol-1-yl)-5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-(4-chloroimidazol-1-yl)-5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
PubChem CID46864631
Molecular FormulaC22H17ClFN7
Molecular Weight433.88 g/mol
Exact Mass433.12
IUPAC Name2-(4-chloroimidazol-1-yl)-5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
SMILESN#Cc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C22H17ClFN7/c23-20-12-30(13-26-20)19-8-7-17(10-15(19)11-25)27-22-28-21-18(2-1-9-31(21)29-22)14-3-5-16(24)6-4-14/h3-8,10,12-13,18H,1-2,9H2,(H,27,29)
InChIKeyBVCWYGUUPRWTEA-UHFFFAOYSA-N
XLogP4.80
TPSA84.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.88
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroimidazol-1-yl)-5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile?
The IUPAC name of 2-(4-chloroimidazol-1-yl)-5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile (CID 46864631) is 2-(4-chloroimidazol-1-yl)-5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-(4-chloroimidazol-1-yl)-5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-(4-chloroimidazol-1-yl)-5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile is N#Cc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.
What is the InChIKey of 2-(4-chloroimidazol-1-yl)-5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile?
The InChIKey is BVCWYGUUPRWTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN7/c23-20-12-30(13-26-20)19-8-7-17(10-15(19)11-25)27-22-28-21-18(2-1-9-31(21)29-22)14-3-5-16(24)6-4-14/h3-8,10,12-13,18H,1-2,9H2,(H,27,29).
What are the key properties of 2-(4-chloroimidazol-1-yl)-5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile?
2-(4-chloroimidazol-1-yl)-5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile has a molecular weight of 433.88 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroimidazol-1-yl)-5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile is sourced from PubChem (CID 46864631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).