2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]indazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C31H30ClFN6O3 — CID 163996200

About 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]indazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]indazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 163996200) has the molecular formula C31H30ClFN6O3 and a molecular weight of 589.07 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]indazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]indazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 163996200
• Molecular Formula: C31H30ClFN6O3
• Molecular Weight: 589.07 g/mol
• Exact Mass: 588.21
• IUPAC Name: 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]indazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4cccc5cn(Cc6ccc(Cl)cc6F)nc45)CC3)n(C[C@@H]3CCO3)c2n1
• InChI: InChI=1S/C31H30ClFN6O3/c32-22-5-4-20(25(33)14-22)15-38-16-21-2-1-3-24(29(21)36-38)19-8-11-37(12-9-19)18-28-34-26-6-7-27(31(40)41)35-30(26)39(28)17-23-10-13-42-23/h1-7,14,16,19,23H,8-13,15,17-18H2,(H,40,41)/t23-/m0/s1
• InChIKey: UEXGLFXNONMDKC-QHCPKHFHSA-N
• XLogP: 5.49
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.07
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]indazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]indazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 163996200) is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]indazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]indazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]indazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc5cn(Cc6ccc(Cl)cc6F)nc45)CC3)n(C[C@@H]3CCO3)c2n1.

What is the InChIKey of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]indazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is UEXGLFXNONMDKC-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H30ClFN6O3/c32-22-5-4-20(25(33)14-22)15-38-16-21-2-1-3-24(29(21)36-38)19-8-11-37(12-9-19)18-28-34-26-6-7-27(31(40)41)35-30(26)39(28)17-23-10-13-42-23/h1-7,14,16,19,23H,8-13,15,17-18H2,(H,40,41)/t23-/m0/s1.

What are the key properties of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]indazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]indazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 589.07 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]indazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 163996200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).