2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-(1-methylpyrazol-3-yl)-1-(oxetan-2-ylmethyl)benzimidazole

C33H34ClFN6O2 — CID 167010506

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-(1-methylpyrazol-3-yl)-1-(oxetan-2-ylmethyl)benzimidazole

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-(1-methylpyrazol-3-yl)-1-(oxetan-2-ylmethyl)benzimidazole (PubChem CID 167010506) has the molecular formula C33H34ClFN6O2 and a molecular weight of 601.13 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-(1-methylpyrazol-3-yl)-1-(oxetan-2-ylmethyl)benzimidazole.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-(1-methylpyrazol-3-yl)-1-(oxetan-2-ylmethyl)benzimidazole
• PubChem CID: 167010506
• Molecular Formula: C33H34ClFN6O2
• Molecular Weight: 601.13 g/mol
• Exact Mass: 600.24
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-(1-methylpyrazol-3-yl)-1-(oxetan-2-ylmethyl)benzimidazole
• SMILES: Cn1ccc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3CC2CCO2)n1
• InChI: InChI=1S/C33H34ClFN6O2/c1-39-13-11-29(38-39)23-6-8-31-30(17-23)36-32(41(31)19-26-12-16-42-26)20-40-14-9-22(10-15-40)28-3-2-4-33(37-28)43-21-24-5-7-25(34)18-27(24)35/h2-8,11,13,17-18,22,26H,9-10,12,14-16,19-21H2,1H3
• InChIKey: NUKBOPOZJTUKAH-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 70.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.13
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-(1-methylpyrazol-3-yl)-1-(oxetan-2-ylmethyl)benzimidazole?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-(1-methylpyrazol-3-yl)-1-(oxetan-2-ylmethyl)benzimidazole (CID 167010506) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-(1-methylpyrazol-3-yl)-1-(oxetan-2-ylmethyl)benzimidazole.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-(1-methylpyrazol-3-yl)-1-(oxetan-2-ylmethyl)benzimidazole?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-(1-methylpyrazol-3-yl)-1-(oxetan-2-ylmethyl)benzimidazole is Cn1ccc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3CC2CCO2)n1.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-(1-methylpyrazol-3-yl)-1-(oxetan-2-ylmethyl)benzimidazole?

The InChIKey is NUKBOPOZJTUKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN6O2/c1-39-13-11-29(38-39)23-6-8-31-30(17-23)36-32(41(31)19-26-12-16-42-26)20-40-14-9-22(10-15-40)28-3-2-4-33(37-28)43-21-24-5-7-25(34)18-27(24)35/h2-8,11,13,17-18,22,26H,9-10,12,14-16,19-21H2,1H3.

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-(1-methylpyrazol-3-yl)-1-(oxetan-2-ylmethyl)benzimidazole?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-(1-methylpyrazol-3-yl)-1-(oxetan-2-ylmethyl)benzimidazole has a molecular weight of 601.13 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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]-5-(1-methylpyrazol-3-yl)-1-(oxetan-2-ylmethyl)benzimidazole is sourced from PubChem (CID 167010506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).