2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methanesulfonamido)-3-methylimidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]ethyl]acetamide

C38H35F6N7O4S — CID 123477064

About 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methanesulfonamido)-3-methylimidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]ethyl]acetamide

2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methanesulfonamido)-3-methylimidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]ethyl]acetamide (PubChem CID 123477064) has the molecular formula C38H35F6N7O4S and a molecular weight of 799.80 g/mol. Its IUPAC name is 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methanesulfonamido)-3-methylimidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methanesulfonamido)-3-methylimidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]ethyl]acetamide
• PubChem CID: 123477064
• Molecular Formula: C38H35F6N7O4S
• Molecular Weight: 799.80 g/mol
• Exact Mass: 799.24
• IUPAC Name: 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methanesulfonamido)-3-methylimidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]ethyl]acetamide
• SMILES: Cc1nc(NS(C)(=O)=O)c2cccc(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CCC43)n12
• InChI: InChI=1S/C38H35F6N7O4S/c1-19-45-36(49-56(4,54)55)29-7-5-6-28(51(19)29)25-9-8-23(12-13-37(2,3)53)46-32(25)27(16-20-14-21(39)17-22(40)15-20)47-30(52)18-50-34-31(33(48-50)35(41)42)24-10-11-26(24)38(34,43)44/h5-9,14-15,17,24,26-27,35,49,53H,10-11,16,18H2,1-4H3,(H,47,52)
• InChIKey: DIKGVTYJXXYVGD-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 143.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.80
LogP ≤ 5	6.31
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-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methanesulfonamido)-3-methylimidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]ethyl]acetamide?

The IUPAC name of 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methanesulfonamido)-3-methylimidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]ethyl]acetamide (CID 123477064) is 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methanesulfonamido)-3-methylimidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]ethyl]acetamide.

What is the SMILES notation for 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methanesulfonamido)-3-methylimidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]ethyl]acetamide?

The canonical SMILES for 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methanesulfonamido)-3-methylimidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]ethyl]acetamide is Cc1nc(NS(C)(=O)=O)c2cccc(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CCC43)n12.

What is the InChIKey of 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methanesulfonamido)-3-methylimidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]ethyl]acetamide?

The InChIKey is DIKGVTYJXXYVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F6N7O4S/c1-19-45-36(49-56(4,54)55)29-7-5-6-28(51(19)29)25-9-8-23(12-13-37(2,3)53)46-32(25)27(16-20-14-21(39)17-22(40)15-20)47-30(52)18-50-34-31(33(48-50)35(41)42)24-10-11-26(24)38(34,43)44/h5-9,14-15,17,24,26-27,35,49,53H,10-11,16,18H2,1-4H3,(H,47,52).

What are the key properties of 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methanesulfonamido)-3-methylimidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]ethyl]acetamide?

2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methanesulfonamido)-3-methylimidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]ethyl]acetamide has a molecular weight of 799.80 g/mol, XLogP of 6.31, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-(methanesulfonamido)-3-methylimidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 123477064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).