2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

C29H28ClF2N5O4 — CID 167388701

About 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 167388701) has the molecular formula C29H28ClF2N5O4 and a molecular weight of 584.02 g/mol. Its IUPAC name is 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 167388701
• Molecular Formula: C29H28ClF2N5O4
• Molecular Weight: 584.02 g/mol
• Exact Mass: 583.18
• IUPAC Name: 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(Oc4nc(Cc5ccc(Cl)cc5F)ccc4F)CC3)n(CC3CCO3)c2n1
• InChI: InChI=1S/C29H28ClF2N5O4/c30-18-2-1-17(23(32)14-18)13-19-3-4-22(31)28(33-19)41-20-7-10-36(11-8-20)16-26-34-24-5-6-25(29(38)39)35-27(24)37(26)15-21-9-12-40-21/h1-6,14,20-21H,7-13,15-16H2,(H,38,39)
• InChIKey: BWNXIGNYYQOLTD-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.02
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 167388701) is 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(Oc4nc(Cc5ccc(Cl)cc5F)ccc4F)CC3)n(CC3CCO3)c2n1.

What is the InChIKey of 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is BWNXIGNYYQOLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N5O4/c30-18-2-1-17(23(32)14-18)13-19-3-4-22(31)28(33-19)41-20-7-10-36(11-8-20)16-26-34-24-5-6-25(29(38)39)35-27(24)37(26)15-21-9-12-40-21/h1-6,14,20-21H,7-13,15-16H2,(H,38,39).

What are the key properties of 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 584.02 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 167388701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).