N-[7-ethyl-4-(4-fluorophenyl)-3-[[formyl(methyl)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C31H27F4N5O3 — CID 177013223

About N-[7-ethyl-4-(4-fluorophenyl)-3-[[formyl(methyl)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[7-ethyl-4-(4-fluorophenyl)-3-[[formyl(methyl)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177013223) has the molecular formula C31H27F4N5O3 and a molecular weight of 593.58 g/mol. Its IUPAC name is N-[7-ethyl-4-(4-fluorophenyl)-3-[[formyl(methyl)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[7-ethyl-4-(4-fluorophenyl)-3-[[formyl(methyl)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 177013223
• Molecular Formula: C31H27F4N5O3
• Molecular Weight: 593.58 g/mol
• Exact Mass: 593.21
• IUPAC Name: N-[7-ethyl-4-(4-fluorophenyl)-3-[[formyl(methyl)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(F)cc2)c2c(CN(C)C=O)nn(-c3ccccc3)c21
• InChI: InChI=1S/C31H27F4N5O3/c1-3-39-29-26(24(17-38(2)18-41)37-40(29)23-10-5-4-6-11-23)25(19-12-14-22(32)15-13-19)27(30(39)43)36-28(42)20-8-7-9-21(16-20)31(33,34)35/h4-16,18,25,27H,3,17H2,1-2H3,(H,36,42)
• InChIKey: DSCTVYONHTVGBO-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.58
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-ethyl-4-(4-fluorophenyl)-3-[[formyl(methyl)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[7-ethyl-4-(4-fluorophenyl)-3-[[formyl(methyl)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 177013223) is N-[7-ethyl-4-(4-fluorophenyl)-3-[[formyl(methyl)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[7-ethyl-4-(4-fluorophenyl)-3-[[formyl(methyl)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[7-ethyl-4-(4-fluorophenyl)-3-[[formyl(methyl)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(F)cc2)c2c(CN(C)C=O)nn(-c3ccccc3)c21.

What is the InChIKey of N-[7-ethyl-4-(4-fluorophenyl)-3-[[formyl(methyl)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is DSCTVYONHTVGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N5O3/c1-3-39-29-26(24(17-38(2)18-41)37-40(29)23-10-5-4-6-11-23)25(19-12-14-22(32)15-13-19)27(30(39)43)36-28(42)20-8-7-9-21(16-20)31(33,34)35/h4-16,18,25,27H,3,17H2,1-2H3,(H,36,42).

What are the key properties of N-[7-ethyl-4-(4-fluorophenyl)-3-[[formyl(methyl)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

N-[7-ethyl-4-(4-fluorophenyl)-3-[[formyl(methyl)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 593.58 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-ethyl-4-(4-fluorophenyl)-3-[[formyl(methyl)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177013223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).