4-[3-[2-chloro-6-(cyanomethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid

C23H14ClN3O3 — CID 122529825

IUPAC4-[3-[2-chloro-6-(cyanomethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
SMILESN#CCc1cccc(Cl)c1C(=O)c1nc(-c2ccc(C(=O)O)cc2)c2ccccn12
InChIInChI=1S/C23H14ClN3O3/c24-17-5-3-4-14(11-12-25)19(17)21(28)22-26-20(18-6-1-2-13-27(18)22)15-7-9-16(10-8-15)23(29)30/h1-10,13H,11H2,(H,29,30)
InChIKeyWJQTXFFWPIQBBS-UHFFFAOYSA-N
MW415.84 g/mol
LogP4.65
Rot. Bonds5

About 4-[3-[2-chloro-6-(cyanomethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid

4-[3-[2-chloro-6-(cyanomethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid (PubChem CID 122529825) has the molecular formula C23H14ClN3O3 and a molecular weight of 415.84 g/mol. Its IUPAC name is 4-[3-[2-chloro-6-(cyanomethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-chloro-6-(cyanomethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
PubChem CID122529825
Molecular FormulaC23H14ClN3O3
Molecular Weight415.84 g/mol
Exact Mass415.07
IUPAC Name4-[3-[2-chloro-6-(cyanomethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
SMILESN#CCc1cccc(Cl)c1C(=O)c1nc(-c2ccc(C(=O)O)cc2)c2ccccn12
InChIInChI=1S/C23H14ClN3O3/c24-17-5-3-4-14(11-12-25)19(17)21(28)22-26-20(18-6-1-2-13-27(18)22)15-7-9-16(10-8-15)23(29)30/h1-10,13H,11H2,(H,29,30)
InChIKeyWJQTXFFWPIQBBS-UHFFFAOYSA-N
XLogP4.65
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-6-(cyanomethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[2-chloro-6-(cyanomethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid (CID 122529825) is 4-[3-[2-chloro-6-(cyanomethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[2-chloro-6-(cyanomethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[2-chloro-6-(cyanomethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid is N#CCc1cccc(Cl)c1C(=O)c1nc(-c2ccc(C(=O)O)cc2)c2ccccn12.
What is the InChIKey of 4-[3-[2-chloro-6-(cyanomethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The InChIKey is WJQTXFFWPIQBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O3/c24-17-5-3-4-14(11-12-25)19(17)21(28)22-26-20(18-6-1-2-13-27(18)22)15-7-9-16(10-8-15)23(29)30/h1-10,13H,11H2,(H,29,30).
What are the key properties of 4-[3-[2-chloro-6-(cyanomethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
4-[3-[2-chloro-6-(cyanomethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid has a molecular weight of 415.84 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-chloro-6-(cyanomethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 122529825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).