(4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carboxamide

C27H20F4N4O2 — CID 155546203

About (4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carboxamide

(4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carboxamide (PubChem CID 155546203) has the molecular formula C27H20F4N4O2 and a molecular weight of 508.48 g/mol. Its IUPAC name is (4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: (4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carboxamide
• PubChem CID: 155546203
• Molecular Formula: C27H20F4N4O2
• Molecular Weight: 508.48 g/mol
• Exact Mass: 508.15
• IUPAC Name: (4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)C(=O)N2
• InChI: InChI=1S/C27H20F4N4O2/c1-15-21-22(16-10-12-18(28)13-11-16)23(25(36)32-19-7-5-6-17(14-19)27(29,30)31)26(37)33-24(21)35(34-15)20-8-3-2-4-9-20/h2-14,22-23H,1H3,(H,32,36)(H,33,37)/t22-,23+/m0/s1
• InChIKey: LVDWRPKPVSXGTQ-XZOQPEGZSA-N
• XLogP: 5.68
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.48
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carboxamide?

The IUPAC name of (4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carboxamide (CID 155546203) is (4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carboxamide.

What is the SMILES notation for (4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carboxamide?

The canonical SMILES for (4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carboxamide is Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)C(=O)N2.

What is the InChIKey of (4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carboxamide?

The InChIKey is LVDWRPKPVSXGTQ-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H20F4N4O2/c1-15-21-22(16-10-12-18(28)13-11-16)23(25(36)32-19-7-5-6-17(14-19)27(29,30)31)26(37)33-24(21)35(34-15)20-8-3-2-4-9-20/h2-14,22-23H,1H3,(H,32,36)(H,33,37)/t22-,23+/m0/s1.

What are the key properties of (4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carboxamide?

(4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carboxamide has a molecular weight of 508.48 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 155546203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).