ethyl (3bR,6aR)-1-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazole-3-carboxylate

C41H36ClF4N7O6S — CID 155478179

About ethyl (3bR,6aR)-1-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazole-3-carboxylate

ethyl (3bR,6aR)-1-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazole-3-carboxylate (PubChem CID 155478179) has the molecular formula C41H36ClF4N7O6S and a molecular weight of 866.29 g/mol. Its IUPAC name is ethyl (3bR,6aR)-1-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3bR,6aR)-1-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazole-3-carboxylate
• PubChem CID: 155478179
• Molecular Formula: C41H36ClF4N7O6S
• Molecular Weight: 866.29 g/mol
• Exact Mass: 865.21
• IUPAC Name: ethyl (3bR,6aR)-1-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)O)ccc2-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c2c1[C@H]1C#CC[C@H]1C2(F)F
• InChI: InChI=1S/C41H36ClF4N7O6S/c1-6-59-39(55)35-32-27-8-7-9-28(27)41(45,46)37(32)53(49-35)20-31(54)48-30(18-21-16-22(43)19-23(44)17-21)34-25(11-10-24(47-34)14-15-40(2,3)56)26-12-13-29(42)33-36(26)52(4)50-38(33)51-60(5,57)58/h10-13,16-17,19,27-28,30,56H,6,9,18,20H2,1-5H3,(H,48,54)(H,50,51)/t27-,28+,30-/m0/s1
• InChIKey: LWCUSCCRKQWJPK-LXQNXJGFSA-N
• XLogP: 5.75
• TPSA: 170.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.29
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3bR,6aR)-1-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazole-3-carboxylate?

The IUPAC name of ethyl (3bR,6aR)-1-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazole-3-carboxylate (CID 155478179) is ethyl (3bR,6aR)-1-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazole-3-carboxylate.

What is the SMILES notation for ethyl (3bR,6aR)-1-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazole-3-carboxylate?

The canonical SMILES for ethyl (3bR,6aR)-1-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)O)ccc2-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c2c1[C@H]1C#CC[C@H]1C2(F)F.

What is the InChIKey of ethyl (3bR,6aR)-1-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazole-3-carboxylate?

The InChIKey is LWCUSCCRKQWJPK-LXQNXJGFSA-N. The full InChI is InChI=1S/C41H36ClF4N7O6S/c1-6-59-39(55)35-32-27-8-7-9-28(27)41(45,46)37(32)53(49-35)20-31(54)48-30(18-21-16-22(43)19-23(44)17-21)34-25(11-10-24(47-34)14-15-40(2,3)56)26-12-13-29(42)33-36(26)52(4)50-38(33)51-60(5,57)58/h10-13,16-17,19,27-28,30,56H,6,9,18,20H2,1-5H3,(H,48,54)(H,50,51)/t27-,28+,30-/m0/s1.

What are the key properties of ethyl (3bR,6aR)-1-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazole-3-carboxylate?

ethyl (3bR,6aR)-1-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazole-3-carboxylate has a molecular weight of 866.29 g/mol, XLogP of 5.75, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3bR,6aR)-1-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazole-3-carboxylate is sourced from PubChem (CID 155478179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).