2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

C31H31ClFN5O4 — CID 166819810

About 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 166819810) has the molecular formula C31H31ClFN5O4 and a molecular weight of 592.07 g/mol. Its IUPAC name is 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 166819810
• Molecular Formula: C31H31ClFN5O4
• Molecular Weight: 592.07 g/mol
• Exact Mass: 591.20
• IUPAC Name: 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCN(c4cccc5c4OCC(c4ccc(Cl)cc4F)C5)CC3)n(CC3CCO3)c2n1
• InChI: InChI=1S/C31H31ClFN5O4/c32-21-4-5-23(24(33)15-21)20-14-19-2-1-3-27(29(19)42-18-20)37-11-9-36(10-12-37)17-28-34-25-6-7-26(31(39)40)35-30(25)38(28)16-22-8-13-41-22/h1-7,15,20,22H,8-14,16-18H2,(H,39,40)
• InChIKey: JBQLQLITMWAPPP-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 92.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.07
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 166819810) is 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCN(c4cccc5c4OCC(c4ccc(Cl)cc4F)C5)CC3)n(CC3CCO3)c2n1.

What is the InChIKey of 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is JBQLQLITMWAPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN5O4/c32-21-4-5-23(24(33)15-21)20-14-19-2-1-3-27(29(19)42-18-20)37-11-9-36(10-12-37)17-28-34-25-6-7-26(31(39)40)35-30(25)38(28)16-22-8-13-41-22/h1-7,15,20,22H,8-14,16-18H2,(H,39,40).

What are the key properties of 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 592.07 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 166819810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).