2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide

C37H33F6N7O4S — CID 78321403

About 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide

2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide (PubChem CID 78321403) has the molecular formula C37H33F6N7O4S and a molecular weight of 785.77 g/mol. Its IUPAC name is 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide
• PubChem CID: 78321403
• Molecular Formula: C37H33F6N7O4S
• Molecular Weight: 785.77 g/mol
• Exact Mass: 785.22
• IUPAC Name: 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2cccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C37H33F6N7O4S/c1-36(2,52)11-10-21-8-9-22(23-6-5-7-24-32(23)49(3)47-35(24)48-55(4,53)54)30(44-21)27(14-18-12-19(38)15-20(39)13-18)45-28(51)17-50-33-29(31(46-50)34(40)41)25-16-26(25)37(33,42)43/h5-9,12-13,15,25-27,34,52H,14,16-17H2,1-4H3,(H,45,51)(H,47,48)/t25-,26+,27-/m0/s1
• InChIKey: QCOPKYPZXVQWFK-VJGNERBWSA-N
• XLogP: 5.85
• TPSA: 144.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.77
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide?

The IUPAC name of 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide (CID 78321403) is 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide.

What is the SMILES notation for 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide?

The canonical SMILES for 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide is Cn1nc(NS(C)(=O)=O)c2cccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

What is the InChIKey of 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide?

The InChIKey is QCOPKYPZXVQWFK-VJGNERBWSA-N. The full InChI is InChI=1S/C37H33F6N7O4S/c1-36(2,52)11-10-21-8-9-22(23-6-5-7-24-32(23)49(3)47-35(24)48-55(4,53)54)30(44-21)27(14-18-12-19(38)15-20(39)13-18)45-28(51)17-50-33-29(31(46-50)34(40)41)25-16-26(25)37(33,42)43/h5-9,12-13,15,25-27,34,52H,14,16-17H2,1-4H3,(H,45,51)(H,47,48)/t25-,26+,27-/m0/s1.

What are the key properties of 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide?

2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide has a molecular weight of 785.77 g/mol, XLogP of 5.85, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 78321403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).