3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-(3-methylpyrrolidin-3-yl)ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde

C27H28F2N4O2 — CID 171805974

About 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-(3-methylpyrrolidin-3-yl)ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde

3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-(3-methylpyrrolidin-3-yl)ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde (PubChem CID 171805974) has the molecular formula C27H28F2N4O2 and a molecular weight of 478.54 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-(3-methylpyrrolidin-3-yl)ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde.

Molecular Properties

• Compound Name: 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-(3-methylpyrrolidin-3-yl)ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde
• PubChem CID: 171805974
• Molecular Formula: C27H28F2N4O2
• Molecular Weight: 478.54 g/mol
• Exact Mass: 478.22
• IUPAC Name: 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-(3-methylpyrrolidin-3-yl)ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde
• SMILES: CN(C)C1C[C@H](c2c(C=O)cccc2OC(F)F)n2c1nc1ccc(C#CC3(C)CCNC3)cc12
• InChI: InChI=1S/C27H28F2N4O2/c1-27(11-12-30-16-27)10-9-17-7-8-19-20(13-17)33-21(14-22(32(2)3)25(33)31-19)24-18(15-34)5-4-6-23(24)35-26(28)29/h4-8,13,15,21-22,26,30H,11-12,14,16H2,1-3H3/t21-,22?,27?/m1/s1
• InChIKey: VJEQCNCADXRLSR-VEODAXLASA-N
• XLogP: 4.40
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.54
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-(3-methylpyrrolidin-3-yl)ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde?

The IUPAC name of 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-(3-methylpyrrolidin-3-yl)ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde (CID 171805974) is 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-(3-methylpyrrolidin-3-yl)ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde.

What is the SMILES notation for 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-(3-methylpyrrolidin-3-yl)ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde?

The canonical SMILES for 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-(3-methylpyrrolidin-3-yl)ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde is CN(C)C1C[C@H](c2c(C=O)cccc2OC(F)F)n2c1nc1ccc(C#CC3(C)CCNC3)cc12.

What is the InChIKey of 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-(3-methylpyrrolidin-3-yl)ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde?

The InChIKey is VJEQCNCADXRLSR-VEODAXLASA-N. The full InChI is InChI=1S/C27H28F2N4O2/c1-27(11-12-30-16-27)10-9-17-7-8-19-20(13-17)33-21(14-22(32(2)3)25(33)31-19)24-18(15-34)5-4-6-23(24)35-26(28)29/h4-8,13,15,21-22,26,30H,11-12,14,16H2,1-3H3/t21-,22?,27?/m1/s1.

What are the key properties of 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-(3-methylpyrrolidin-3-yl)ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde?

3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-(3-methylpyrrolidin-3-yl)ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde has a molecular weight of 478.54 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-(3-methylpyrrolidin-3-yl)ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde is sourced from PubChem (CID 171805974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).