N-[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-3-[[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoylamino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C37H36F4N6O4 — CID 176733954

About N-[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-3-[[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoylamino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-3-[[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoylamino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 176733954) has the molecular formula C37H36F4N6O4 and a molecular weight of 704.73 g/mol. Its IUPAC name is N-[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-3-[[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoylamino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-3-[[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoylamino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 176733954
• Molecular Formula: C37H36F4N6O4
• Molecular Weight: 704.73 g/mol
• Exact Mass: 704.27
• IUPAC Name: N-[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-3-[[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoylamino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: C=C(CN(C)C1COC1)C(=O)NCc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC
• InChI: InChI=1S/C37H36F4N6O4/c1-4-46-35-31(29(44-47(35)27-11-6-5-7-12-27)18-42-33(48)22(2)19-45(3)28-20-51-21-28)30(23-13-15-26(38)16-14-23)32(36(46)50)43-34(49)24-9-8-10-25(17-24)37(39,40)41/h5-17,28,30,32H,2,4,18-21H2,1,3H3,(H,42,48)(H,43,49)/t30-,32+/m1/s1
• InChIKey: YWQVTEFXBYHGHX-BHYZAODMSA-N
• XLogP: 4.83
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.73
LogP ≤ 5	4.83
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-[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-3-[[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoylamino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-3-[[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoylamino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 176733954) is N-[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-3-[[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoylamino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-3-[[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoylamino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is C=C(CN(C)C1COC1)C(=O)NCc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC.

What is the InChIKey of N-[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-3-[[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoylamino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is YWQVTEFXBYHGHX-BHYZAODMSA-N. The full InChI is InChI=1S/C37H36F4N6O4/c1-4-46-35-31(29(44-47(35)27-11-6-5-7-12-27)18-42-33(48)22(2)19-45(3)28-20-51-21-28)30(23-13-15-26(38)16-14-23)32(36(46)50)43-34(49)24-9-8-10-25(17-24)37(39,40)41/h5-17,28,30,32H,2,4,18-21H2,1,3H3,(H,42,48)(H,43,49)/t30-,32+/m1/s1.

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

N-[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-3-[[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoylamino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 704.73 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-3-[[2-[[methyl(oxetan-3-yl)amino]methyl]prop-2-enoylamino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176733954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).