2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(1H-pyrazol-5-yl)benzimidazole

C32H32ClFN6O2 — CID 167011117

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(1H-pyrazol-5-yl)benzimidazole

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(1H-pyrazol-5-yl)benzimidazole (PubChem CID 167011117) has the molecular formula C32H32ClFN6O2 and a molecular weight of 587.10 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(1H-pyrazol-5-yl)benzimidazole.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(1H-pyrazol-5-yl)benzimidazole
• PubChem CID: 167011117
• Molecular Formula: C32H32ClFN6O2
• Molecular Weight: 587.10 g/mol
• Exact Mass: 586.23
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(1H-pyrazol-5-yl)benzimidazole
• SMILES: Fc1cc(Cl)ccc1COc1cccc(C2CCN(Cc3nc4cc(-c5ccn[nH]5)ccc4n3CC3CCO3)CC2)n1
• InChI: InChI=1S/C32H32ClFN6O2/c33-24-6-4-23(26(34)17-24)20-42-32-3-1-2-27(37-32)21-9-13-39(14-10-21)19-31-36-29-16-22(28-8-12-35-38-28)5-7-30(29)40(31)18-25-11-15-41-25/h1-8,12,16-17,21,25H,9-11,13-15,18-20H2,(H,35,38)
• InChIKey: YPVCXIJHAVZKGD-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 81.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.10
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(1H-pyrazol-5-yl)benzimidazole?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(1H-pyrazol-5-yl)benzimidazole (CID 167011117) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(1H-pyrazol-5-yl)benzimidazole.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(1H-pyrazol-5-yl)benzimidazole?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(1H-pyrazol-5-yl)benzimidazole is Fc1cc(Cl)ccc1COc1cccc(C2CCN(Cc3nc4cc(-c5ccn[nH]5)ccc4n3CC3CCO3)CC2)n1.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(1H-pyrazol-5-yl)benzimidazole?

The InChIKey is YPVCXIJHAVZKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN6O2/c33-24-6-4-23(26(34)17-24)20-42-32-3-1-2-27(37-32)21-9-13-39(14-10-21)19-31-36-29-16-22(28-8-12-35-38-28)5-7-30(29)40(31)18-25-11-15-41-25/h1-8,12,16-17,21,25H,9-11,13-15,18-20H2,(H,35,38).

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(1H-pyrazol-5-yl)benzimidazole?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(1H-pyrazol-5-yl)benzimidazole has a molecular weight of 587.10 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-(1H-pyrazol-5-yl)benzimidazole is sourced from PubChem (CID 167011117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).