2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

C30H29ClF2N4O4 — CID 167388707

About 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 167388707) has the molecular formula C30H29ClF2N4O4 and a molecular weight of 583.04 g/mol. Its IUPAC name is 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 167388707
• Molecular Formula: C30H29ClF2N4O4
• Molecular Weight: 583.04 g/mol
• Exact Mass: 582.18
• IUPAC Name: 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(Oc4cc(Cc5ccc(Cl)cc5F)ccc4F)CC3)n(CC3CCO3)c2n1
• InChI: InChI=1S/C30H29ClF2N4O4/c31-20-3-2-19(24(33)15-20)13-18-1-4-23(32)27(14-18)41-21-7-10-36(11-8-21)17-28-34-25-5-6-26(30(38)39)35-29(25)37(28)16-22-9-12-40-22/h1-6,14-15,21-22H,7-13,16-17H2,(H,38,39)
• InChIKey: QHPILUMBHADMFT-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.04
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 167388707) is 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(Oc4cc(Cc5ccc(Cl)cc5F)ccc4F)CC3)n(CC3CCO3)c2n1.

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

The InChIKey is QHPILUMBHADMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N4O4/c31-20-3-2-19(24(33)15-20)13-18-1-4-23(32)27(14-18)41-21-7-10-36(11-8-21)17-28-34-25-5-6-26(30(38)39)35-29(25)37(28)16-22-9-12-40-22/h1-6,14-15,21-22H,7-13,16-17H2,(H,38,39).

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

2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 583.04 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 167388707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).