N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-iodobenzamide

C₂₈H₂₄FIN₄O₂ — CID 155424118

About N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-iodobenzamide

N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-iodobenzamide (PubChem CID 155424118) has the molecular formula C₂₈H₂₄FIN₄O₂ and a molecular weight of 594.43 g/mol. Its IUPAC name is N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-iodobenzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-iodobenzamide
• PubChem CID: 155424118
• Molecular Formula: C₂₈H₂₄FIN₄O₂
• Molecular Weight: 594.43 g/mol
• Exact Mass: 594.09
• IUPAC Name: N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-iodobenzamide
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(I)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21
• InChI: InChI=1S/C28H24FIN4O2/c1-3-33-27-23(17(2)32-34(27)22-10-5-4-6-11-22)24(18-12-14-20(29)15-13-18)25(28(33)36)31-26(35)19-8-7-9-21(30)16-19/h4-16,24-25H,3H2,1-2H3,(H,31,35)/t24-,25-/m0/s1
• InChIKey: KJUPGUTVZIBNDJ-DQEYMECFSA-N
• XLogP: 5.22
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.43
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-iodobenzamide (CID 155424118) is N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-iodobenzamide.

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

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

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

The InChIKey is KJUPGUTVZIBNDJ-DQEYMECFSA-N. The full InChI is InChI=1S/C28H24FIN4O2/c1-3-33-27-23(17(2)32-34(27)22-10-5-4-6-11-22)24(18-12-14-20(29)15-13-18)25(28(33)36)31-26(35)19-8-7-9-21(30)16-19/h4-16,24-25H,3H2,1-2H3,(H,31,35)/t24-,25-/m0/s1.

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

N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-iodobenzamide has a molecular weight of 594.43 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-iodobenzamide is sourced from PubChem (CID 155424118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155424118 — identifiers, structure, computed properties (public domain)

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