2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde

C27H28ClF2N4O2P — CID 171643407

About 2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde

2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde (PubChem CID 171643407) has the molecular formula C27H28ClF2N4O2P and a molecular weight of 544.97 g/mol. Its IUPAC name is 2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde.

Molecular Properties

• Compound Name: 2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
• PubChem CID: 171643407
• Molecular Formula: C27H28ClF2N4O2P
• Molecular Weight: 544.97 g/mol
• Exact Mass: 544.16
• IUPAC Name: 2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
• SMILES: CCC(c1nc2ccc(-c3ccc(P(C)C)c(Cl)n3)cc2n1-c1c(C=O)cccc1OC(F)F)N(C)C
• InChI: InChI=1S/C27H28ClF2N4O2P/c1-6-20(33(2)3)26-32-19-11-10-16(18-12-13-23(37(4)5)25(28)31-18)14-21(19)34(26)24-17(15-35)8-7-9-22(24)36-27(29)30/h7-15,20,27H,6H2,1-5H3
• InChIKey: OAVUXVUMTQAZSR-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.97
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde?

The IUPAC name of 2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde (CID 171643407) is 2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde.

What is the SMILES notation for 2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde?

The canonical SMILES for 2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde is CCC(c1nc2ccc(-c3ccc(P(C)C)c(Cl)n3)cc2n1-c1c(C=O)cccc1OC(F)F)N(C)C.

What is the InChIKey of 2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde?

The InChIKey is OAVUXVUMTQAZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N4O2P/c1-6-20(33(2)3)26-32-19-11-10-16(18-12-13-23(37(4)5)25(28)31-18)14-21(19)34(26)24-17(15-35)8-7-9-22(24)36-27(29)30/h7-15,20,27H,6H2,1-5H3.

What are the key properties of 2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde?

2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde has a molecular weight of 544.97 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde is sourced from PubChem (CID 171643407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).