methyl (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-enoate

C34H29F4N5O5 — CID 176733615

About methyl (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-enoate

methyl (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-enoate (PubChem CID 176733615) has the molecular formula C34H29F4N5O5 and a molecular weight of 663.63 g/mol. Its IUPAC name is methyl (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-enoate.

Molecular Properties

• Compound Name: methyl (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-enoate
• PubChem CID: 176733615
• Molecular Formula: C34H29F4N5O5
• Molecular Weight: 663.63 g/mol
• Exact Mass: 663.21
• IUPAC Name: methyl (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-enoate
• 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)OC)nn(-c3ccccc3)c21
• InChI: InChI=1S/C34H29F4N5O5/c1-3-42-32-29(25(19-39-26(44)16-17-27(45)48-2)41-43(32)24-10-5-4-6-11-24)28(20-12-14-23(35)15-13-20)30(33(42)47)40-31(46)21-8-7-9-22(18-21)34(36,37)38/h4-18,28,30H,3,19H2,1-2H3,(H,39,44)(H,40,46)/b17-16+/t28-,30-/m0/s1
• InChIKey: PXGJQWSQVWSHNG-AVYIKKKCSA-N
• XLogP: 4.67
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.63
LogP ≤ 5	4.67
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 methyl (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-enoate?

The IUPAC name of methyl (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-enoate (CID 176733615) is methyl (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-enoate.

What is the SMILES notation for methyl (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-enoate?

The canonical SMILES for methyl (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-enoate 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)OC)nn(-c3ccccc3)c21.

What is the InChIKey of methyl (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-enoate?

The InChIKey is PXGJQWSQVWSHNG-AVYIKKKCSA-N. The full InChI is InChI=1S/C34H29F4N5O5/c1-3-42-32-29(25(19-39-26(44)16-17-27(45)48-2)41-43(32)24-10-5-4-6-11-24)28(20-12-14-23(35)15-13-20)30(33(42)47)40-31(46)21-8-7-9-22(18-21)34(36,37)38/h4-18,28,30H,3,19H2,1-2H3,(H,39,44)(H,40,46)/b17-16+/t28-,30-/m0/s1.

What are the key properties of methyl (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-enoate?

methyl (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-enoate has a molecular weight of 663.63 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (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-enoate is sourced from PubChem (CID 176733615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).