2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)benzimidazole;N-[(3-oxo-1,2-dihydroindazol-5-yl)methyl]formamide

C39H41ClFN7O4 — CID 169168380

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)benzimidazole;N-[(3-oxo-1,2-dihydroindazol-5-yl)methyl]formamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)benzimidazole;N-[(3-oxo-1,2-dihydroindazol-5-yl)methyl]formamide (PubChem CID 169168380) has the molecular formula C39H41ClFN7O4 and a molecular weight of 726.25 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)benzimidazole;N-[(3-oxo-1,2-dihydroindazol-5-yl)methyl]formamide.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)benzimidazole;N-[(3-oxo-1,2-dihydroindazol-5-yl)methyl]formamide
• PubChem CID: 169168380
• Molecular Formula: C39H41ClFN7O4
• Molecular Weight: 726.25 g/mol
• Exact Mass: 725.29
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)benzimidazole;N-[(3-oxo-1,2-dihydroindazol-5-yl)methyl]formamide
• SMILES: Cc1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2CC1CCO1.O=CNCc1ccc2[nH][nH]c(=O)c2c1
• InChI: InChI=1S/C30H32ClFN4O2.C9H9N3O2/c1-20-5-8-28-27(15-20)33-29(36(28)17-24-11-14-37-24)18-35-12-9-21(10-13-35)26-3-2-4-30(34-26)38-19-22-6-7-23(31)16-25(22)32;13-5-10-4-6-1-2-8-7(3-6)9(14)12-11-8/h2-8,15-16,21,24H,9-14,17-19H2,1H3;1-3,5H,4H2,(H,10,13)(H2,11,12,14)
• InChIKey: KJBOBNDWTOJZHA-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 130.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.25
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)benzimidazole;N-[(3-oxo-1,2-dihydroindazol-5-yl)methyl]formamide (CID 169168380) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)benzimidazole;N-[(3-oxo-1,2-dihydroindazol-5-yl)methyl]formamide.

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

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)benzimidazole;N-[(3-oxo-1,2-dihydroindazol-5-yl)methyl]formamide is Cc1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2CC1CCO1.O=CNCc1ccc2[nH][nH]c(=O)c2c1.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)benzimidazole;N-[(3-oxo-1,2-dihydroindazol-5-yl)methyl]formamide?

The InChIKey is KJBOBNDWTOJZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN4O2.C9H9N3O2/c1-20-5-8-28-27(15-20)33-29(36(28)17-24-11-14-37-24)18-35-12-9-21(10-13-35)26-3-2-4-30(34-26)38-19-22-6-7-23(31)16-25(22)32;13-5-10-4-6-1-2-8-7(3-6)9(14)12-11-8/h2-8,15-16,21,24H,9-14,17-19H2,1H3;1-3,5H,4H2,(H,10,13)(H2,11,12,14).

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-1-(oxetan-2-ylmethyl)benzimidazole;N-[(3-oxo-1,2-dihydroindazol-5-yl)methyl]formamide has a molecular weight of 726.25 g/mol, XLogP of 6.38, 11 rotatable bonds, 3 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-methyl-1-(oxetan-2-ylmethyl)benzimidazole;N-[(3-oxo-1,2-dihydroindazol-5-yl)methyl]formamide is sourced from PubChem (CID 169168380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).