3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[4-(methylamino)but-1-ynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde

C25H26F2N4O2 — CID 171806214

About 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[4-(methylamino)but-1-ynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde

3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[4-(methylamino)but-1-ynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde (PubChem CID 171806214) has the molecular formula C25H26F2N4O2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[4-(methylamino)but-1-ynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde.

Molecular Properties

• Compound Name: 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[4-(methylamino)but-1-ynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde
• PubChem CID: 171806214
• Molecular Formula: C25H26F2N4O2
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.20
• IUPAC Name: 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[4-(methylamino)but-1-ynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde
• SMILES: CNCCC#Cc1ccc2nc3n(c2c1)C(c1c(C=O)cccc1OC(F)F)CC3N(C)C
• InChI: InChI=1S/C25H26F2N4O2/c1-28-12-5-4-7-16-10-11-18-19(13-16)31-20(14-21(30(2)3)24(31)29-18)23-17(15-32)8-6-9-22(23)33-25(26)27/h6,8-11,13,15,20-21,25,28H,5,12,14H2,1-3H3
• InChIKey: UISNGFWBAOLVJF-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[4-(methylamino)but-1-ynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde?

The IUPAC name of 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[4-(methylamino)but-1-ynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde (CID 171806214) is 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[4-(methylamino)but-1-ynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde.

What is the SMILES notation for 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[4-(methylamino)but-1-ynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde?

The canonical SMILES for 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[4-(methylamino)but-1-ynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde is CNCCC#Cc1ccc2nc3n(c2c1)C(c1c(C=O)cccc1OC(F)F)CC3N(C)C.

What is the InChIKey of 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[4-(methylamino)but-1-ynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde?

The InChIKey is UISNGFWBAOLVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c1-28-12-5-4-7-16-10-11-18-19(13-16)31-20(14-21(30(2)3)24(31)29-18)23-17(15-32)8-6-9-22(23)33-25(26)27/h6,8-11,13,15,20-21,25,28H,5,12,14H2,1-3H3.

What are the key properties of 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[4-(methylamino)but-1-ynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde?

3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[4-(methylamino)but-1-ynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde has a molecular weight of 452.51 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[4-(methylamino)but-1-ynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde is sourced from PubChem (CID 171806214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).