2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide

C44H38ClF8N7O5S2 — CID 146247849

About 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide

2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (PubChem CID 146247849) has the molecular formula C44H38ClF8N7O5S2 and a molecular weight of 996.40 g/mol. Its IUPAC name is 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
• PubChem CID: 146247849
• Molecular Formula: C44H38ClF8N7O5S2
• Molecular Weight: 996.40 g/mol
• Exact Mass: 995.19
• IUPAC Name: 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
• SMILES: CCS(=O)(=O)Nc1nn(CC(F)F)c2c(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3CC#C[C@H]43)ccc(Cl)c12
• InChI: InChI=1S/C44H38ClF8N7O5S2/c1-4-66(62,63)58-42-36-31(45)13-12-28(39(36)59(57-42)20-33(48)49)27-11-8-25(14-15-43(2,3)67(64,65)26-9-10-26)54-37(27)32(18-22-16-23(46)19-24(47)17-22)55-34(61)21-60-40-35(38(56-60)41(50)51)29-6-5-7-30(29)44(40,52)53/h8,11-13,16-17,19,26,29-30,32-33,41H,4,7,9-10,18,20-21H2,1-3H3,(H,55,61)(H,57,58)/t29-,30+,32-/m0/s1
• InChIKey: BGXACSKYGAKXGI-WTGSTYHVSA-N
• XLogP: 8.21
• TPSA: 157.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.40
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?

The IUPAC name of 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (CID 146247849) is 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide.

What is the SMILES notation for 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?

The canonical SMILES for 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is CCS(=O)(=O)Nc1nn(CC(F)F)c2c(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3CC#C[C@H]43)ccc(Cl)c12.

What is the InChIKey of 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?

The InChIKey is BGXACSKYGAKXGI-WTGSTYHVSA-N. The full InChI is InChI=1S/C44H38ClF8N7O5S2/c1-4-66(62,63)58-42-36-31(45)13-12-28(39(36)59(57-42)20-33(48)49)27-11-8-25(14-15-43(2,3)67(64,65)26-9-10-26)54-37(27)32(18-22-16-23(46)19-24(47)17-22)55-34(61)21-60-40-35(38(56-60)41(50)51)29-6-5-7-30(29)44(40,52)53/h8,11-13,16-17,19,26,29-30,32-33,41H,4,7,9-10,18,20-21H2,1-3H3,(H,55,61)(H,57,58)/t29-,30+,32-/m0/s1.

What are the key properties of 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?

2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide has a molecular weight of 996.40 g/mol, XLogP of 8.21, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3bR,6aR)-3-(difluoromethyl)-7,7-difluoro-4,5-didehydro-6,6a-dihydro-3bH-pentaleno[1,2-d]pyrazol-1-yl]-N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(ethylsulfonylamino)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is sourced from PubChem (CID 146247849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).