3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxamide

C30H26F3N5O4 — CID 5280249

About 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxamide

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxamide (PubChem CID 5280249) has the molecular formula C30H26F3N5O4 and a molecular weight of 577.56 g/mol. Its IUPAC name is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
• PubChem CID: 5280249
• Molecular Formula: C30H26F3N5O4
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.19
• IUPAC Name: 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
• SMILES: C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)NCc3ccc(C(F)(F)F)cc3)ccnc12
• InChI: InChI=1S/C30H26F3N5O4/c1-18-17-37(28(41)20-5-3-2-4-6-20)13-14-38(18)29(42)26(39)23-16-35-24-22(11-12-34-25(23)24)27(40)36-15-19-7-9-21(10-8-19)30(31,32)33/h2-12,16,18,35H,13-15,17H2,1H3,(H,36,40)/t18-/m1/s1
• InChIKey: KWVJZEVZZJJHKV-GOSISDBHSA-N
• XLogP: 4.07
• TPSA: 115.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?

The IUPAC name of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxamide (CID 5280249) is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxamide.

What is the SMILES notation for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?

The canonical SMILES for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxamide is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)NCc3ccc(C(F)(F)F)cc3)ccnc12.

What is the InChIKey of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?

The InChIKey is KWVJZEVZZJJHKV-GOSISDBHSA-N. The full InChI is InChI=1S/C30H26F3N5O4/c1-18-17-37(28(41)20-5-3-2-4-6-20)13-14-38(18)29(42)26(39)23-16-35-24-22(11-12-34-25(23)24)27(40)36-15-19-7-9-21(10-8-19)30(31,32)33/h2-12,16,18,35H,13-15,17H2,1H3,(H,36,40)/t18-/m1/s1.

What are the key properties of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxamide has a molecular weight of 577.56 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxamide is sourced from PubChem (CID 5280249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).