N-[7-ethyl-4-(4-fluorophenyl)-3-[[methyl-[(E)-4-oxobut-2-enyl]amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C34H31F4N5O3 — CID 177013195

About N-[7-ethyl-4-(4-fluorophenyl)-3-[[methyl-[(E)-4-oxobut-2-enyl]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-[[methyl-[(E)-4-oxobut-2-enyl]amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177013195) has the molecular formula C34H31F4N5O3 and a molecular weight of 633.65 g/mol. Its IUPAC name is N-[7-ethyl-4-(4-fluorophenyl)-3-[[methyl-[(E)-4-oxobut-2-enyl]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-[[methyl-[(E)-4-oxobut-2-enyl]amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 177013195
• Molecular Formula: C34H31F4N5O3
• Molecular Weight: 633.65 g/mol
• Exact Mass: 633.24
• IUPAC Name: N-[7-ethyl-4-(4-fluorophenyl)-3-[[methyl-[(E)-4-oxobut-2-enyl]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/C=C/C=O)nn(-c3ccccc3)c21
• InChI: InChI=1S/C34H31F4N5O3/c1-3-42-32-29(27(21-41(2)18-7-8-19-44)40-43(32)26-12-5-4-6-13-26)28(22-14-16-25(35)17-15-22)30(33(42)46)39-31(45)23-10-9-11-24(20-23)34(36,37)38/h4-17,19-20,28,30H,3,18,21H2,1-2H3,(H,39,45)/b8-7+
• InChIKey: OAWGKXNYXYNDEB-BQYQJAHWSA-N
• XLogP: 5.51
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.65
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-ethyl-4-(4-fluorophenyl)-3-[[methyl-[(E)-4-oxobut-2-enyl]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-[[methyl-[(E)-4-oxobut-2-enyl]amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 177013195) is N-[7-ethyl-4-(4-fluorophenyl)-3-[[methyl-[(E)-4-oxobut-2-enyl]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-[[methyl-[(E)-4-oxobut-2-enyl]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-[[methyl-[(E)-4-oxobut-2-enyl]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/C=C/C=O)nn(-c3ccccc3)c21.

What is the InChIKey of N-[7-ethyl-4-(4-fluorophenyl)-3-[[methyl-[(E)-4-oxobut-2-enyl]amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is OAWGKXNYXYNDEB-BQYQJAHWSA-N. The full InChI is InChI=1S/C34H31F4N5O3/c1-3-42-32-29(27(21-41(2)18-7-8-19-44)40-43(32)26-12-5-4-6-13-26)28(22-14-16-25(35)17-15-22)30(33(42)46)39-31(45)23-10-9-11-24(20-23)34(36,37)38/h4-17,19-20,28,30H,3,18,21H2,1-2H3,(H,39,45)/b8-7+.

What are the key properties of N-[7-ethyl-4-(4-fluorophenyl)-3-[[methyl-[(E)-4-oxobut-2-enyl]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-[[methyl-[(E)-4-oxobut-2-enyl]amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 633.65 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-ethyl-4-(4-fluorophenyl)-3-[[methyl-[(E)-4-oxobut-2-enyl]amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177013195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).