3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid)

C32H20F9N7O6 — CID 87762124

About 3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid)

3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87762124) has the molecular formula C32H20F9N7O6 and a molecular weight of 769.54 g/mol. Its IUPAC name is 3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87762124
• Molecular Formula: C32H20F9N7O6
• Molecular Weight: 769.54 g/mol
• Exact Mass: 769.13
• IUPAC Name: 3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ncc(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.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H18F3N7O2.2C2HF3O2/c1-15-23(16-2-3-22-24-10-32-13-34-26(24)37-25(22)6-16)8-19(9-33-15)36-27(40)17-4-18(28(29,30)31)7-21(5-17)38-11-20(12-39)35-14-38;2*3-2(4,5)1(6)7/h2-14H,1H3,(H,36,40)(H,32,34,37);2*(H,6,7)
• InChIKey: XJTRATBOBVWFML-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 193.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.54
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid) (CID 87762124) is 3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid) is Cc1ncc(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.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XJTRATBOBVWFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3N7O2.2C2HF3O2/c1-15-23(16-2-3-22-24-10-32-13-34-26(24)37-25(22)6-16)8-19(9-33-15)36-27(40)17-4-18(28(29,30)31)7-21(5-17)38-11-20(12-39)35-14-38;2*3-2(4,5)1(6)7/h2-14H,1H3,(H,36,40)(H,32,34,37);2*(H,6,7).

What are the key properties of 3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 769.54 g/mol, XLogP of 7.02, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87762124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).