2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-6-isocyano-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine

C29H28ClFN6O2 — CID 171048661

About 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-6-isocyano-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine

2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-6-isocyano-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine (PubChem CID 171048661) has the molecular formula C29H28ClFN6O2 and a molecular weight of 547.03 g/mol. Its IUPAC name is 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-6-isocyano-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-6-isocyano-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine
• PubChem CID: 171048661
• Molecular Formula: C29H28ClFN6O2
• Molecular Weight: 547.03 g/mol
• Exact Mass: 546.19
• IUPAC Name: 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-6-isocyano-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine
• SMILES: [C-]#[N+]c1cc2nc(CN3CCC(Oc4cccc(Cc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2cn1
• InChI: InChI=1S/C29H28ClFN6O2/c1-32-27-15-25-26(16-33-27)37(17-23-9-12-38-23)28(35-25)18-36-10-7-22(8-11-36)39-29-4-2-3-21(34-29)13-19-5-6-20(30)14-24(19)31/h2-6,14-16,22-23H,7-13,17-18H2/t23-/m0/s1
• InChIKey: GAFOZFWDGMLIMY-QHCPKHFHSA-N
• XLogP: 5.59
• TPSA: 69.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.03
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-6-isocyano-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine?

The IUPAC name of 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-6-isocyano-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine (CID 171048661) is 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-6-isocyano-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine.

What is the SMILES notation for 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-6-isocyano-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine?

The canonical SMILES for 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-6-isocyano-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine is [C-]#[N+]c1cc2nc(CN3CCC(Oc4cccc(Cc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2cn1.

What is the InChIKey of 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-6-isocyano-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine?

The InChIKey is GAFOZFWDGMLIMY-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H28ClFN6O2/c1-32-27-15-25-26(16-33-27)37(17-23-9-12-38-23)28(35-25)18-36-10-7-22(8-11-36)39-29-4-2-3-21(34-29)13-19-5-6-20(30)14-24(19)31/h2-6,14-16,22-23H,7-13,17-18H2/t23-/m0/s1.

What are the key properties of 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-6-isocyano-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine?

2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-6-isocyano-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine has a molecular weight of 547.03 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-6-isocyano-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine is sourced from PubChem (CID 171048661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).