2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid

C23H23ClN4O3 — CID 14989466

IUPAC2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2nc3ccccn3c2C(=O)O)cc1
InChIInChI=1S/C23H23ClN4O3/c1-2-3-6-19-26-22(24)17(14-29)28(19)13-15-8-10-16(11-9-15)20-21(23(30)31)27-12-5-4-7-18(27)25-20/h4-5,7-12,29H,2-3,6,13-14H2,1H3,(H,30,31)
InChIKeyYVQZVIXSZDUFFU-UHFFFAOYSA-N
MW438.92 g/mol
LogP4.43
Rot. Bonds8

About 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid

2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid (PubChem CID 14989466) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid
PubChem CID14989466
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2nc3ccccn3c2C(=O)O)cc1
InChIInChI=1S/C23H23ClN4O3/c1-2-3-6-19-26-22(24)17(14-29)28(19)13-15-8-10-16(11-9-15)20-21(23(30)31)27-12-5-4-7-18(27)25-20/h4-5,7-12,29H,2-3,6,13-14H2,1H3,(H,30,31)
InChIKeyYVQZVIXSZDUFFU-UHFFFAOYSA-N
XLogP4.43
TPSA92.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid (CID 14989466) is 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid is CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2nc3ccccn3c2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid?
The InChIKey is YVQZVIXSZDUFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-2-3-6-19-26-22(24)17(14-29)28(19)13-15-8-10-16(11-9-15)20-21(23(30)31)27-12-5-4-7-18(27)25-20/h4-5,7-12,29H,2-3,6,13-14H2,1H3,(H,30,31).
What are the key properties of 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid?
2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid has a molecular weight of 438.92 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 14989466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).