2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C28H24ClFN6O4 — CID 166715684

About 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]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]pyrazol-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 166715684) has the molecular formula C28H24ClFN6O4 and a molecular weight of 562.99 g/mol. Its IUPAC name is 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]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]pyrazol-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 166715684
• Molecular Formula: C28H24ClFN6O4
• Molecular Weight: 562.99 g/mol
• Exact Mass: 562.15
• IUPAC Name: 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CCn3cc(-c4cccc(OCc5ccc(Cl)cc5F)n4)cn3)n(C[C@@H]3CCO3)c2n1
• InChI: InChI=1S/C28H24ClFN6O4/c29-19-5-4-17(21(30)12-19)16-40-26-3-1-2-22(33-26)18-13-31-35(14-18)10-8-25-32-23-6-7-24(28(37)38)34-27(23)36(25)15-20-9-11-39-20/h1-7,12-14,20H,8-11,15-16H2,(H,37,38)/t20-/m0/s1
• InChIKey: QNOUHJDFOUSGIT-FQEVSTJZSA-N
• XLogP: 4.79
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.99
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]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]pyrazol-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 166715684) is 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]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]pyrazol-1-yl]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]pyrazol-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CCn3cc(-c4cccc(OCc5ccc(Cl)cc5F)n4)cn3)n(C[C@@H]3CCO3)c2n1.

What is the InChIKey of 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is QNOUHJDFOUSGIT-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H24ClFN6O4/c29-19-5-4-17(21(30)12-19)16-40-26-3-1-2-22(33-26)18-13-31-35(14-18)10-8-25-32-23-6-7-24(28(37)38)34-27(23)36(25)15-20-9-11-39-20/h1-7,12-14,20H,8-11,15-16H2,(H,37,38)/t20-/m0/s1.

What are the key properties of 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]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]pyrazol-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 562.99 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 166715684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).