2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C30H25ClFN5O4 — CID 166715682

About 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 166715682) has the molecular formula C30H25ClFN5O4 and a molecular weight of 574.01 g/mol. Its IUPAC name is 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 166715682
• Molecular Formula: C30H25ClFN5O4
• Molecular Weight: 574.01 g/mol
• Exact Mass: 573.16
• IUPAC Name: 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CCc3cc(-c4cccc(OCc5ccc(Cl)cc5F)n4)ccn3)n(C[C@@H]3CCO3)c2n1
• InChI: InChI=1S/C30H25ClFN5O4/c31-20-5-4-19(23(32)15-20)17-41-28-3-1-2-24(35-28)18-10-12-33-21(14-18)6-9-27-34-25-7-8-26(30(38)39)36-29(25)37(27)16-22-11-13-40-22/h1-5,7-8,10,12,14-15,22H,6,9,11,13,16-17H2,(H,38,39)/t22-/m0/s1
• InChIKey: DQKWQACMCNTZCO-QFIPXVFZSA-N
• XLogP: 5.53
• TPSA: 112.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.01
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 166715682) is 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CCc3cc(-c4cccc(OCc5ccc(Cl)cc5F)n4)ccn3)n(C[C@@H]3CCO3)c2n1.

What is the InChIKey of 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is DQKWQACMCNTZCO-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H25ClFN5O4/c31-20-5-4-19(23(32)15-20)17-41-28-3-1-2-24(35-28)18-10-12-33-21(14-18)6-9-27-34-25-7-8-26(30(38)39)36-29(25)37(27)16-22-11-13-40-22/h1-5,7-8,10,12,14-15,22H,6,9,11,13,16-17H2,(H,38,39)/t22-/m0/s1.

What are the key properties of 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 574.01 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 166715682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).