3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-[2-methyl-1-(oxetan-3-yl)azetidin-3-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde;ethane

C31H36F2N4O3 — CID 171806074

About 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-[2-methyl-1-(oxetan-3-yl)azetidin-3-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde;ethane

3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-[2-methyl-1-(oxetan-3-yl)azetidin-3-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde;ethane (PubChem CID 171806074) has the molecular formula C31H36F2N4O3 and a molecular weight of 550.65 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-[2-methyl-1-(oxetan-3-yl)azetidin-3-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde;ethane.

Molecular Properties

• Compound Name: 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-[2-methyl-1-(oxetan-3-yl)azetidin-3-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde;ethane
• PubChem CID: 171806074
• Molecular Formula: C31H36F2N4O3
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.28
• IUPAC Name: 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-[2-methyl-1-(oxetan-3-yl)azetidin-3-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde;ethane
• SMILES: CC.CC1C(C#Cc2ccc3nc4n(c3c2)[C@@H](c2c(C=O)cccc2OC(F)F)CC4N(C)C)CN1C1COC1
• InChI: InChI=1S/C29H30F2N4O3.C2H6/c1-17-19(13-34(17)21-15-37-16-21)9-7-18-8-10-22-23(11-18)35-24(12-25(33(2)3)28(35)32-22)27-20(14-36)5-4-6-26(27)38-29(30)31;1-2/h4-6,8,10-11,14,17,19,21,24-25,29H,12-13,15-16H2,1-3H3;1-2H3/t17?,19?,24-,25?;/m1./s1
• InChIKey: RSVLKOMWODEHDY-KARAWYRZSA-N
• XLogP: 5.14
• TPSA: 59.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2-methyl-1-(oxetan-3-yl)azetidin-3-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde;ethane?

The IUPAC name of 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-[2-methyl-1-(oxetan-3-yl)azetidin-3-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde;ethane (CID 171806074) is 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-[2-methyl-1-(oxetan-3-yl)azetidin-3-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde;ethane.

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

The canonical SMILES for 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-[2-methyl-1-(oxetan-3-yl)azetidin-3-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde;ethane is CC.CC1C(C#Cc2ccc3nc4n(c3c2)[C@@H](c2c(C=O)cccc2OC(F)F)CC4N(C)C)CN1C1COC1.

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

The InChIKey is RSVLKOMWODEHDY-KARAWYRZSA-N. The full InChI is InChI=1S/C29H30F2N4O3.C2H6/c1-17-19(13-34(17)21-15-37-16-21)9-7-18-8-10-22-23(11-18)35-24(12-25(33(2)3)28(35)32-22)27-20(14-36)5-4-6-26(27)38-29(30)31;1-2/h4-6,8,10-11,14,17,19,21,24-25,29H,12-13,15-16H2,1-3H3;1-2H3/t17?,19?,24-,25?;/m1./s1.

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

3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-[2-methyl-1-(oxetan-3-yl)azetidin-3-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde;ethane has a molecular weight of 550.65 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-[2-methyl-1-(oxetan-3-yl)azetidin-3-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde;ethane is sourced from PubChem (CID 171806074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).