2-(7-chloroimidazo[1,5-a]pyridin-5-yl)acetic acid;4-[3-(7-chloroimidazo[1,5-a]pyridin-5-yl)-2-oxopropyl]benzonitrile

C26H19Cl2N5O3 — CID 158955117

IUPAC2-(7-chloroimidazo[1,5-a]pyridin-5-yl)acetic acid;4-[3-(7-chloroimidazo[1,5-a]pyridin-5-yl)-2-oxopropyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)Cc2cc(Cl)cc3cncn23)cc1.O=C(O)Cc1cc(Cl)cc2cncn12
InChIInChI=1S/C17H12ClN3O.C9H7ClN2O2/c18-14-6-15(21-11-20-10-16(21)7-14)8-17(22)5-12-1-3-13(9-19)4-2-12;10-6-1-7(3-9(13)14)12-5-11-4-8(12)2-6/h1-4,6-7,10-11H,5,8H2;1-2,4-5H,3H2,(H,13,14)
InChIKeyJLXFLMPBVLMBBL-UHFFFAOYSA-N
MW520.38 g/mol
LogP4.83
Rot. Bonds6

About 2-(7-chloroimidazo[1,5-a]pyridin-5-yl)acetic acid;4-[3-(7-chloroimidazo[1,5-a]pyridin-5-yl)-2-oxopropyl]benzonitrile

2-(7-chloroimidazo[1,5-a]pyridin-5-yl)acetic acid;4-[3-(7-chloroimidazo[1,5-a]pyridin-5-yl)-2-oxopropyl]benzonitrile (PubChem CID 158955117) has the molecular formula C26H19Cl2N5O3 and a molecular weight of 520.38 g/mol. Its IUPAC name is 2-(7-chloroimidazo[1,5-a]pyridin-5-yl)acetic acid;4-[3-(7-chloroimidazo[1,5-a]pyridin-5-yl)-2-oxopropyl]benzonitrile.

Molecular Properties

Compound Name2-(7-chloroimidazo[1,5-a]pyridin-5-yl)acetic acid;4-[3-(7-chloroimidazo[1,5-a]pyridin-5-yl)-2-oxopropyl]benzonitrile
PubChem CID158955117
Molecular FormulaC26H19Cl2N5O3
Molecular Weight520.38 g/mol
Exact Mass519.09
IUPAC Name2-(7-chloroimidazo[1,5-a]pyridin-5-yl)acetic acid;4-[3-(7-chloroimidazo[1,5-a]pyridin-5-yl)-2-oxopropyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)Cc2cc(Cl)cc3cncn23)cc1.O=C(O)Cc1cc(Cl)cc2cncn12
InChIInChI=1S/C17H12ClN3O.C9H7ClN2O2/c18-14-6-15(21-11-20-10-16(21)7-14)8-17(22)5-12-1-3-13(9-19)4-2-12;10-6-1-7(3-9(13)14)12-5-11-4-8(12)2-6/h1-4,6-7,10-11H,5,8H2;1-2,4-5H,3H2,(H,13,14)
InChIKeyJLXFLMPBVLMBBL-UHFFFAOYSA-N
XLogP4.83
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.38
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloroimidazo[1,5-a]pyridin-5-yl)acetic acid;4-[3-(7-chloroimidazo[1,5-a]pyridin-5-yl)-2-oxopropyl]benzonitrile?
The IUPAC name of 2-(7-chloroimidazo[1,5-a]pyridin-5-yl)acetic acid;4-[3-(7-chloroimidazo[1,5-a]pyridin-5-yl)-2-oxopropyl]benzonitrile (CID 158955117) is 2-(7-chloroimidazo[1,5-a]pyridin-5-yl)acetic acid;4-[3-(7-chloroimidazo[1,5-a]pyridin-5-yl)-2-oxopropyl]benzonitrile.
What is the SMILES notation for 2-(7-chloroimidazo[1,5-a]pyridin-5-yl)acetic acid;4-[3-(7-chloroimidazo[1,5-a]pyridin-5-yl)-2-oxopropyl]benzonitrile?
The canonical SMILES for 2-(7-chloroimidazo[1,5-a]pyridin-5-yl)acetic acid;4-[3-(7-chloroimidazo[1,5-a]pyridin-5-yl)-2-oxopropyl]benzonitrile is N#Cc1ccc(CC(=O)Cc2cc(Cl)cc3cncn23)cc1.O=C(O)Cc1cc(Cl)cc2cncn12.
What is the InChIKey of 2-(7-chloroimidazo[1,5-a]pyridin-5-yl)acetic acid;4-[3-(7-chloroimidazo[1,5-a]pyridin-5-yl)-2-oxopropyl]benzonitrile?
The InChIKey is JLXFLMPBVLMBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O.C9H7ClN2O2/c18-14-6-15(21-11-20-10-16(21)7-14)8-17(22)5-12-1-3-13(9-19)4-2-12;10-6-1-7(3-9(13)14)12-5-11-4-8(12)2-6/h1-4,6-7,10-11H,5,8H2;1-2,4-5H,3H2,(H,13,14).
What are the key properties of 2-(7-chloroimidazo[1,5-a]pyridin-5-yl)acetic acid;4-[3-(7-chloroimidazo[1,5-a]pyridin-5-yl)-2-oxopropyl]benzonitrile?
2-(7-chloroimidazo[1,5-a]pyridin-5-yl)acetic acid;4-[3-(7-chloroimidazo[1,5-a]pyridin-5-yl)-2-oxopropyl]benzonitrile has a molecular weight of 520.38 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloroimidazo[1,5-a]pyridin-5-yl)acetic acid;4-[3-(7-chloroimidazo[1,5-a]pyridin-5-yl)-2-oxopropyl]benzonitrile is sourced from PubChem (CID 158955117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).