N-[(4R,5R)-3-(2-azido-1-hydroxyethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C30H25F4N7O3 — CID 176757597

About N-[(4R,5R)-3-(2-azido-1-hydroxyethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[(4R,5R)-3-(2-azido-1-hydroxyethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 176757597) has the molecular formula C30H25F4N7O3 and a molecular weight of 607.57 g/mol. Its IUPAC name is N-[(4R,5R)-3-(2-azido-1-hydroxyethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4R,5R)-3-(2-azido-1-hydroxyethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 176757597
• Molecular Formula: C30H25F4N7O3
• Molecular Weight: 607.57 g/mol
• Exact Mass: 607.20
• IUPAC Name: N-[(4R,5R)-3-(2-azido-1-hydroxyethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)c2c(C(O)CN=[N+]=[N-])nn(-c3ccccc3)c21
• InChI: InChI=1S/C30H25F4N7O3/c1-2-40-28-24(25(22(42)16-36-39-35)38-41(28)21-9-4-3-5-10-21)23(17-11-13-20(31)14-12-17)26(29(40)44)37-27(43)18-7-6-8-19(15-18)30(32,33)34/h3-15,22-23,26,42H,2,16H2,1H3,(H,37,43)/t22?,23-,26-/m1/s1
• InChIKey: NPNPCLIHGNPLSB-IQIYYKORSA-N
• XLogP: 5.67
• TPSA: 136.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.57
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5R)-3-(2-azido-1-hydroxyethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(4R,5R)-3-(2-azido-1-hydroxyethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 176757597) is N-[(4R,5R)-3-(2-azido-1-hydroxyethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(4R,5R)-3-(2-azido-1-hydroxyethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(4R,5R)-3-(2-azido-1-hydroxyethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)c2c(C(O)CN=[N+]=[N-])nn(-c3ccccc3)c21.

What is the InChIKey of N-[(4R,5R)-3-(2-azido-1-hydroxyethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is NPNPCLIHGNPLSB-IQIYYKORSA-N. The full InChI is InChI=1S/C30H25F4N7O3/c1-2-40-28-24(25(22(42)16-36-39-35)38-41(28)21-9-4-3-5-10-21)23(17-11-13-20(31)14-12-17)26(29(40)44)37-27(43)18-7-6-8-19(15-18)30(32,33)34/h3-15,22-23,26,42H,2,16H2,1H3,(H,37,43)/t22?,23-,26-/m1/s1.

What are the key properties of N-[(4R,5R)-3-(2-azido-1-hydroxyethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

N-[(4R,5R)-3-(2-azido-1-hydroxyethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 607.57 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,5R)-3-(2-azido-1-hydroxyethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176757597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).