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

C25H19ClN2O4 — CID 122529852

IUPAC4-[3-(2-chloro-6-cyclopropylbenzoyl)imidazo[1,5-a]pyridin-1-yl]-3-(hydroxymethyl)benzoic acid
SMILESO=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3ccccc23)c(CO)c1
InChIInChI=1S/C25H19ClN2O4/c26-19-5-3-4-17(14-7-8-14)21(19)23(30)24-27-22(20-6-1-2-11-28(20)24)18-10-9-15(25(31)32)12-16(18)13-29/h1-6,9-12,14,29H,7-8,13H2,(H,31,32)
InChIKeyICEVEDHMYRVPDH-UHFFFAOYSA-N
MW446.89 g/mol
LogP4.95
Rot. Bonds6

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

4-[3-(2-chloro-6-cyclopropylbenzoyl)imidazo[1,5-a]pyridin-1-yl]-3-(hydroxymethyl)benzoic acid (PubChem CID 122529852) has the molecular formula C25H19ClN2O4 and a molecular weight of 446.89 g/mol. Its IUPAC name is 4-[3-(2-chloro-6-cyclopropylbenzoyl)imidazo[1,5-a]pyridin-1-yl]-3-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name4-[3-(2-chloro-6-cyclopropylbenzoyl)imidazo[1,5-a]pyridin-1-yl]-3-(hydroxymethyl)benzoic acid
PubChem CID122529852
Molecular FormulaC25H19ClN2O4
Molecular Weight446.89 g/mol
Exact Mass446.10
IUPAC Name4-[3-(2-chloro-6-cyclopropylbenzoyl)imidazo[1,5-a]pyridin-1-yl]-3-(hydroxymethyl)benzoic acid
SMILESO=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3ccccc23)c(CO)c1
InChIInChI=1S/C25H19ClN2O4/c26-19-5-3-4-17(14-7-8-14)21(19)23(30)24-27-22(20-6-1-2-11-28(20)24)18-10-9-15(25(31)32)12-16(18)13-29/h1-6,9-12,14,29H,7-8,13H2,(H,31,32)
InChIKeyICEVEDHMYRVPDH-UHFFFAOYSA-N
XLogP4.95
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-6-cyclopropylbenzoyl)imidazo[1,5-a]pyridin-1-yl]-3-(hydroxymethyl)benzoic acid?
The IUPAC name of 4-[3-(2-chloro-6-cyclopropylbenzoyl)imidazo[1,5-a]pyridin-1-yl]-3-(hydroxymethyl)benzoic acid (CID 122529852) is 4-[3-(2-chloro-6-cyclopropylbenzoyl)imidazo[1,5-a]pyridin-1-yl]-3-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 4-[3-(2-chloro-6-cyclopropylbenzoyl)imidazo[1,5-a]pyridin-1-yl]-3-(hydroxymethyl)benzoic acid?
The canonical SMILES for 4-[3-(2-chloro-6-cyclopropylbenzoyl)imidazo[1,5-a]pyridin-1-yl]-3-(hydroxymethyl)benzoic acid is O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3ccccc23)c(CO)c1.
What is the InChIKey of 4-[3-(2-chloro-6-cyclopropylbenzoyl)imidazo[1,5-a]pyridin-1-yl]-3-(hydroxymethyl)benzoic acid?
The InChIKey is ICEVEDHMYRVPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O4/c26-19-5-3-4-17(14-7-8-14)21(19)23(30)24-27-22(20-6-1-2-11-28(20)24)18-10-9-15(25(31)32)12-16(18)13-29/h1-6,9-12,14,29H,7-8,13H2,(H,31,32).
What are the key properties of 4-[3-(2-chloro-6-cyclopropylbenzoyl)imidazo[1,5-a]pyridin-1-yl]-3-(hydroxymethyl)benzoic acid?
4-[3-(2-chloro-6-cyclopropylbenzoyl)imidazo[1,5-a]pyridin-1-yl]-3-(hydroxymethyl)benzoic acid has a molecular weight of 446.89 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-6-cyclopropylbenzoyl)imidazo[1,5-a]pyridin-1-yl]-3-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 122529852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).