3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde

C27H25F2N5O3 — CID 174338002

About 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde

3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde (PubChem CID 174338002) has the molecular formula C27H25F2N5O3 and a molecular weight of 505.53 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde.

Molecular Properties

• Compound Name: 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde
• PubChem CID: 174338002
• Molecular Formula: C27H25F2N5O3
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.19
• IUPAC Name: 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde
• SMILES: CN(C)C1CC(c2c(C=O)cccc2OC(F)F)n2c1nc1ccc(C#Cc3cnn(CCO)c3)cc12
• InChI: InChI=1S/C27H25F2N5O3/c1-32(2)23-13-22(25-19(16-36)4-3-5-24(25)37-27(28)29)34-21-12-17(8-9-20(21)31-26(23)34)6-7-18-14-30-33(15-18)10-11-35/h3-5,8-9,12,14-16,22-23,27,35H,10-11,13H2,1-2H3
• InChIKey: SGXCFGRALFTFKM-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 85.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-(dimethylamino)-7-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde?

The IUPAC name of 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde (CID 174338002) is 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde.

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

The canonical SMILES for 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde is CN(C)C1CC(c2c(C=O)cccc2OC(F)F)n2c1nc1ccc(C#Cc3cnn(CCO)c3)cc12.

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

The InChIKey is SGXCFGRALFTFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O3/c1-32(2)23-13-22(25-19(16-36)4-3-5-24(25)37-27(28)29)34-21-12-17(8-9-20(21)31-26(23)34)6-7-18-14-30-33(15-18)10-11-35/h3-5,8-9,12,14-16,22-23,27,35H,10-11,13H2,1-2H3.

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

3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde has a molecular weight of 505.53 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde is sourced from PubChem (CID 174338002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).