N-[(4S,5S)-3-[[[(E)-4-(2,3-dihydro-1,4-oxazin-4-yl)but-2-enoyl]amino]methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C37H34F4N6O4 — CID 177013161

About N-[(4S,5S)-3-[[[(E)-4-(2,3-dihydro-1,4-oxazin-4-yl)but-2-enoyl]amino]methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[(4S,5S)-3-[[[(E)-4-(2,3-dihydro-1,4-oxazin-4-yl)but-2-enoyl]amino]methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177013161) has the molecular formula C37H34F4N6O4 and a molecular weight of 702.71 g/mol. Its IUPAC name is N-[(4S,5S)-3-[[[(E)-4-(2,3-dihydro-1,4-oxazin-4-yl)but-2-enoyl]amino]methyl]-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-[(4S,5S)-3-[[[(E)-4-(2,3-dihydro-1,4-oxazin-4-yl)but-2-enoyl]amino]methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 177013161
• Molecular Formula: C37H34F4N6O4
• Molecular Weight: 702.71 g/mol
• Exact Mass: 702.26
• IUPAC Name: N-[(4S,5S)-3-[[[(E)-4-(2,3-dihydro-1,4-oxazin-4-yl)but-2-enoyl]amino]methyl]-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(CNC(=O)/C=C/CN3C=COCC3)nn(-c3ccccc3)c21
• InChI: InChI=1S/C37H34F4N6O4/c1-2-46-35-32(29(44-47(35)28-10-4-3-5-11-28)23-42-30(48)12-7-17-45-18-20-51-21-19-45)31(24-13-15-27(38)16-14-24)33(36(46)50)43-34(49)25-8-6-9-26(22-25)37(39,40)41/h3-16,18,20,22,31,33H,2,17,19,21,23H2,1H3,(H,42,48)(H,43,49)/b12-7+/t31-,33-/m0/s1
• InChIKey: JLGYICMZYLUXRY-BPKLYSNNSA-N
• XLogP: 5.30
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.71
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-3-[[[(E)-4-(2,3-dihydro-1,4-oxazin-4-yl)but-2-enoyl]amino]methyl]-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-[(4S,5S)-3-[[[(E)-4-(2,3-dihydro-1,4-oxazin-4-yl)but-2-enoyl]amino]methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 177013161) is N-[(4S,5S)-3-[[[(E)-4-(2,3-dihydro-1,4-oxazin-4-yl)but-2-enoyl]amino]methyl]-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-[(4S,5S)-3-[[[(E)-4-(2,3-dihydro-1,4-oxazin-4-yl)but-2-enoyl]amino]methyl]-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-[(4S,5S)-3-[[[(E)-4-(2,3-dihydro-1,4-oxazin-4-yl)but-2-enoyl]amino]methyl]-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(CNC(=O)/C=C/CN3C=COCC3)nn(-c3ccccc3)c21.

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

The InChIKey is JLGYICMZYLUXRY-BPKLYSNNSA-N. The full InChI is InChI=1S/C37H34F4N6O4/c1-2-46-35-32(29(44-47(35)28-10-4-3-5-11-28)23-42-30(48)12-7-17-45-18-20-51-21-19-45)31(24-13-15-27(38)16-14-24)33(36(46)50)43-34(49)25-8-6-9-26(22-25)37(39,40)41/h3-16,18,20,22,31,33H,2,17,19,21,23H2,1H3,(H,42,48)(H,43,49)/b12-7+/t31-,33-/m0/s1.

What are the key properties of N-[(4S,5S)-3-[[[(E)-4-(2,3-dihydro-1,4-oxazin-4-yl)but-2-enoyl]amino]methyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

N-[(4S,5S)-3-[[[(E)-4-(2,3-dihydro-1,4-oxazin-4-yl)but-2-enoyl]amino]methyl]-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 702.71 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-3-[[[(E)-4-(2,3-dihydro-1,4-oxazin-4-yl)but-2-enoyl]amino]methyl]-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 177013161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).