3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

C31H20F6N6O4 — CID 86621959

About 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 86621959) has the molecular formula C31H20F6N6O4 and a molecular weight of 654.53 g/mol. Its IUPAC name is 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 86621959
• Molecular Formula: C31H20F6N6O4
• Molecular Weight: 654.53 g/mol
• Exact Mass: 654.15
• IUPAC Name: 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(NC(=O)c2cc(-n3cnc(C=O)c3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H19F3N6O2.C2HF3O2/c1-16-2-4-20(10-24(16)17-3-5-23-25-11-33-14-34-27(25)37-26(23)8-17)36-28(40)18-6-19(29(30,31)32)9-22(7-18)38-12-21(13-39)35-15-38;3-2(4,5)1(6)7/h2-15H,1H3,(H,36,40)(H,33,34,37);(H,6,7)
• InChIKey: PZHMIAFKVXVGOD-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 142.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.53
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 86621959) is 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)c2cc(-n3cnc(C=O)c3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is PZHMIAFKVXVGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N6O2.C2HF3O2/c1-16-2-4-20(10-24(16)17-3-5-23-25-11-33-14-34-27(25)37-26(23)8-17)36-28(40)18-6-19(29(30,31)32)9-22(7-18)38-12-21(13-39)35-15-38;3-2(4,5)1(6)7/h2-15H,1H3,(H,36,40)(H,33,34,37);(H,6,7).

What are the key properties of 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?

3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 654.53 g/mol, XLogP of 6.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86621959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).