5-[1-[(E)-4-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]-N-[(4S,5R)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[(1R)-1-(prop-2-enoylamino)ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide

C69H65F8N13O6 — CID 177013349

About 5-[1-[(E)-4-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]-N-[(4S,5R)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[(1R)-1-(prop-2-enoylamino)ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide

5-[1-[(E)-4-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]-N-[(4S,5R)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[(1R)-1-(prop-2-enoylamino)ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide (PubChem CID 177013349) has the molecular formula C69H65F8N13O6 and a molecular weight of 1324.35 g/mol. Its IUPAC name is 5-[1-[(E)-4-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]-N-[(4S,5R)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[(1R)-1-(prop-2-enoylamino)ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[(E)-4-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]-N-[(4S,5R)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[(1R)-1-(prop-2-enoylamino)ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
• PubChem CID: 177013349
• Molecular Formula: C69H65F8N13O6
• Molecular Weight: 1324.35 g/mol
• Exact Mass: 1323.51
• IUPAC Name: 5-[1-[(E)-4-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]-N-[(4S,5R)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[(1R)-1-(prop-2-enoylamino)ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
• SMILES: C=CC(=O)N[C@H](C)c1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@@H](NC(=O)c1ncc(C3CCN(C(=O)/C=C/CN(C)Cc4nn(C5C=CC=CC5)c5c4[C@H](c4ccc(F)cc4)[C@H](NC(=O)c4cccc(C(F)(F)F)c4)C(=O)N5CC)C3)c(C(F)(F)F)n1)C(=O)N2CC
• InChI: InChI=1S/C69H65F8N13O6/c1-6-51(91)79-39(4)57-56-54(41-26-30-46(71)31-27-41)59(67(96)88(8-3)65(56)90(84-57)48-21-13-10-14-22-48)81-63(94)61-78-36-49(60(82-61)69(75,76)77)43-32-34-86(37-43)52(92)23-16-33-85(5)38-50-55-53(40-24-28-45(70)29-25-40)58(80-62(93)42-17-15-18-44(35-42)68(72,73)74)66(95)87(7-2)64(55)89(83-50)47-19-11-9-12-20-47/h6,9-19,21-31,35-36,39,43,47,53-54,58-59H,1,7-8,20,32-34,37-38H2,2-5H3,(H,79,91)(H,80,93)(H,81,94)/b23-16+/t39-,43?,47?,53+,54+,58+,59-/m1/s1
• InChIKey: BPGKWOMARQCDDT-WNXZHNQZSA-N
• XLogP: 10.19
• TPSA: 212.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.35
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(E)-4-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]-N-[(4S,5R)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[(1R)-1-(prop-2-enoylamino)ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The IUPAC name of 5-[1-[(E)-4-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]-N-[(4S,5R)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[(1R)-1-(prop-2-enoylamino)ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide (CID 177013349) is 5-[1-[(E)-4-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]-N-[(4S,5R)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[(1R)-1-(prop-2-enoylamino)ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide.

What is the SMILES notation for 5-[1-[(E)-4-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]-N-[(4S,5R)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[(1R)-1-(prop-2-enoylamino)ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The canonical SMILES for 5-[1-[(E)-4-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]-N-[(4S,5R)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[(1R)-1-(prop-2-enoylamino)ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide is C=CC(=O)N[C@H](C)c1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@@H](NC(=O)c1ncc(C3CCN(C(=O)/C=C/CN(C)Cc4nn(C5C=CC=CC5)c5c4[C@H](c4ccc(F)cc4)[C@H](NC(=O)c4cccc(C(F)(F)F)c4)C(=O)N5CC)C3)c(C(F)(F)F)n1)C(=O)N2CC.

What is the InChIKey of 5-[1-[(E)-4-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]-N-[(4S,5R)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[(1R)-1-(prop-2-enoylamino)ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The InChIKey is BPGKWOMARQCDDT-WNXZHNQZSA-N. The full InChI is InChI=1S/C69H65F8N13O6/c1-6-51(91)79-39(4)57-56-54(41-26-30-46(71)31-27-41)59(67(96)88(8-3)65(56)90(84-57)48-21-13-10-14-22-48)81-63(94)61-78-36-49(60(82-61)69(75,76)77)43-32-34-86(37-43)52(92)23-16-33-85(5)38-50-55-53(40-24-28-45(70)29-25-40)58(80-62(93)42-17-15-18-44(35-42)68(72,73)74)66(95)87(7-2)64(55)89(83-50)47-19-11-9-12-20-47/h6,9-19,21-31,35-36,39,43,47,53-54,58-59H,1,7-8,20,32-34,37-38H2,2-5H3,(H,79,91)(H,80,93)(H,81,94)/b23-16+/t39-,43?,47?,53+,54+,58+,59-/m1/s1.

What are the key properties of 5-[1-[(E)-4-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]-N-[(4S,5R)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[(1R)-1-(prop-2-enoylamino)ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

5-[1-[(E)-4-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]-N-[(4S,5R)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[(1R)-1-(prop-2-enoylamino)ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide has a molecular weight of 1324.35 g/mol, XLogP of 10.19, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(E)-4-[[(4S,5S)-1-cyclohexa-2,4-dien-1-yl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]-N-[(4S,5R)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[(1R)-1-(prop-2-enoylamino)ethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 177013349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).