N-[(4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C28H23F4N5O2 — CID 164609176

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

N-[(4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 164609176) has the molecular formula C28H23F4N5O2 and a molecular weight of 537.52 g/mol. Its IUPAC name is N-[(4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 164609176
• Molecular Formula: C28H23F4N5O2
• Molecular Weight: 537.52 g/mol
• Exact Mass: 537.18
• IUPAC Name: N-[(4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-methyl-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)nc2)c2c(C)nn(-c3ccccc3)c21
• InChI: InChI=1S/C28H23F4N5O2/c1-3-36-26-22(16(2)35-37(26)20-10-5-4-6-11-20)23(18-12-13-21(29)33-15-18)24(27(36)39)34-25(38)17-8-7-9-19(14-17)28(30,31)32/h4-15,23-24H,3H2,1-2H3,(H,34,38)/t23-,24-/m0/s1
• InChIKey: CHLHUWHBIFXYHA-ZEQRLZLVSA-N
• XLogP: 5.03
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 164609176) is N-[(4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-methyl-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)nc2)c2c(C)nn(-c3ccccc3)c21.

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

The InChIKey is CHLHUWHBIFXYHA-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H23F4N5O2/c1-3-36-26-22(16(2)35-37(26)20-10-5-4-6-11-20)23(18-12-13-21(29)33-15-18)24(27(36)39)34-25(38)17-8-7-9-19(14-17)28(30,31)32/h4-15,23-24H,3H2,1-2H3,(H,34,38)/t23-,24-/m0/s1.

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

N-[(4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 537.52 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 164609176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).