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

C33H27F4N5O5 — CID 176733667

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

(E)-4-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]-4-oxobut-2-enoic acid (PubChem CID 176733667) has the molecular formula C33H27F4N5O5 and a molecular weight of 649.60 g/mol. Its IUPAC name is (E)-4-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]-4-oxobut-2-enoic acid
• PubChem CID: 176733667
• Molecular Formula: C33H27F4N5O5
• Molecular Weight: 649.60 g/mol
• Exact Mass: 649.19
• IUPAC Name: (E)-4-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]-4-oxobut-2-enoic acid
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNC(=O)/C=C/C(=O)O)nn(-c3ccccc3)c21
• InChI: InChI=1S/C33H27F4N5O5/c1-2-41-31-28(24(18-38-25(43)15-16-26(44)45)40-42(31)23-9-4-3-5-10-23)27(19-11-13-22(34)14-12-19)29(32(41)47)39-30(46)20-7-6-8-21(17-20)33(35,36)37/h3-17,27,29H,2,18H2,1H3,(H,38,43)(H,39,46)(H,44,45)/b16-15+/t27-,29-/m0/s1
• InChIKey: OAVFQPKOTJMVGD-KCTAOFFNSA-N
• XLogP: 4.58
• TPSA: 133.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.60
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-4-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]-4-oxobut-2-enoic acid (CID 176733667) is (E)-4-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]-4-oxobut-2-enoic acid.

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

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

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

The InChIKey is OAVFQPKOTJMVGD-KCTAOFFNSA-N. The full InChI is InChI=1S/C33H27F4N5O5/c1-2-41-31-28(24(18-38-25(43)15-16-26(44)45)40-42(31)23-9-4-3-5-10-23)27(19-11-13-22(34)14-12-19)29(32(41)47)39-30(46)20-7-6-8-21(17-20)33(35,36)37/h3-17,27,29H,2,18H2,1H3,(H,38,43)(H,39,46)(H,44,45)/b16-15+/t27-,29-/m0/s1.

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

(E)-4-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]-4-oxobut-2-enoic acid has a molecular weight of 649.60 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 176733667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).