2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,5-dimethylbenzimidazole;N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]formamide;oxetane

C40H43ClF3N7O3 — CID 169168752

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,5-dimethylbenzimidazole;N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]formamide;oxetane

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,5-dimethylbenzimidazole;N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]formamide;oxetane (PubChem CID 169168752) has the molecular formula C40H43ClF3N7O3 and a molecular weight of 762.28 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,5-dimethylbenzimidazole;N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]formamide;oxetane.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,5-dimethylbenzimidazole;N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]formamide;oxetane
• PubChem CID: 169168752
• Molecular Formula: C40H43ClF3N7O3
• Molecular Weight: 762.28 g/mol
• Exact Mass: 761.31
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,5-dimethylbenzimidazole;N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]formamide;oxetane
• SMILES: C1COC1.Cc1[nH]nc2c(C(F)F)cc(NC=O)cc12.Cc1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C
• InChI: InChI=1S/C27H28ClFN4O.C10H9F2N3O.C3H6O/c1-18-6-9-25-24(14-18)30-26(32(25)2)16-33-12-10-19(11-13-33)23-4-3-5-27(31-23)34-17-20-7-8-21(28)15-22(20)29;1-5-7-2-6(13-4-16)3-8(10(11)12)9(7)15-14-5;1-2-4-3-1/h3-9,14-15,19H,10-13,16-17H2,1-2H3;2-4,10H,1H3,(H,13,16)(H,14,15);1-3H2
• InChIKey: RSFSDNAGXODGNI-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 110.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.28
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
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]-1,5-dimethylbenzimidazole;N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]formamide;oxetane?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,5-dimethylbenzimidazole;N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]formamide;oxetane (CID 169168752) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,5-dimethylbenzimidazole;N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]formamide;oxetane.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,5-dimethylbenzimidazole;N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]formamide;oxetane?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,5-dimethylbenzimidazole;N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]formamide;oxetane is C1COC1.Cc1[nH]nc2c(C(F)F)cc(NC=O)cc12.Cc1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,5-dimethylbenzimidazole;N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]formamide;oxetane?

The InChIKey is RSFSDNAGXODGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O.C10H9F2N3O.C3H6O/c1-18-6-9-25-24(14-18)30-26(32(25)2)16-33-12-10-19(11-13-33)23-4-3-5-27(31-23)34-17-20-7-8-21(28)15-22(20)29;1-5-7-2-6(13-4-16)3-8(10(11)12)9(7)15-14-5;1-2-4-3-1/h3-9,14-15,19H,10-13,16-17H2,1-2H3;2-4,10H,1H3,(H,13,16)(H,14,15);1-3H2.

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,5-dimethylbenzimidazole;N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]formamide;oxetane?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,5-dimethylbenzimidazole;N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]formamide;oxetane has a molecular weight of 762.28 g/mol, XLogP of 8.81, 9 rotatable bonds, 2 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]-1,5-dimethylbenzimidazole;N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]formamide;oxetane is sourced from PubChem (CID 169168752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).