methyl (E)-4-[[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]-4-oxobut-2-enoate

C35H31F4N5O5 — CID 176733736

About methyl (E)-4-[[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]-4-oxobut-2-enoate

methyl (E)-4-[[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]-4-oxobut-2-enoate (PubChem CID 176733736) has the molecular formula C35H31F4N5O5 and a molecular weight of 677.66 g/mol. Its IUPAC name is methyl (E)-4-[[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]-4-oxobut-2-enoate
• PubChem CID: 176733736
• Molecular Formula: C35H31F4N5O5
• Molecular Weight: 677.66 g/mol
• Exact Mass: 677.23
• IUPAC Name: methyl (E)-4-[[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]-4-oxobut-2-enoate
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)c2c(CN(C)C(=O)/C=C/C(=O)OC)nn(-c3ccccc3)c21
• InChI: InChI=1S/C35H31F4N5O5/c1-4-43-33-30(26(41-44(33)25-11-6-5-7-12-25)20-42(2)27(45)17-18-28(46)49-3)29(21-13-15-24(36)16-14-21)31(34(43)48)40-32(47)22-9-8-10-23(19-22)35(37,38)39/h5-19,29,31H,4,20H2,1-3H3,(H,40,47)/b18-17+/t29-,31+/m1/s1
• InChIKey: PZZNBHXFKSBGKH-LWFLKDTASA-N
• XLogP: 5.01
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.66
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
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 methyl (E)-4-[[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]-4-oxobut-2-enoate?

The IUPAC name of methyl (E)-4-[[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]-4-oxobut-2-enoate (CID 176733736) is methyl (E)-4-[[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]-4-oxobut-2-enoate.

What is the SMILES notation for methyl (E)-4-[[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]-4-oxobut-2-enoate?

The canonical SMILES for methyl (E)-4-[[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]-4-oxobut-2-enoate is CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)c2c(CN(C)C(=O)/C=C/C(=O)OC)nn(-c3ccccc3)c21.

What is the InChIKey of methyl (E)-4-[[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]-4-oxobut-2-enoate?

The InChIKey is PZZNBHXFKSBGKH-LWFLKDTASA-N. The full InChI is InChI=1S/C35H31F4N5O5/c1-4-43-33-30(26(41-44(33)25-11-6-5-7-12-25)20-42(2)27(45)17-18-28(46)49-3)29(21-13-15-24(36)16-14-21)31(34(43)48)40-32(47)22-9-8-10-23(19-22)35(37,38)39/h5-19,29,31H,4,20H2,1-3H3,(H,40,47)/b18-17+/t29-,31+/m1/s1.

What are the key properties of methyl (E)-4-[[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]-4-oxobut-2-enoate?

methyl (E)-4-[[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]-4-oxobut-2-enoate has a molecular weight of 677.66 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[[(4R,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 176733736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).