2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide

C33H28F6N8O3S2 — CID 123511646

About 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide

2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide (PubChem CID 123511646) has the molecular formula C33H28F6N8O3S2 and a molecular weight of 762.76 g/mol. Its IUPAC name is 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide
• PubChem CID: 123511646
• Molecular Formula: C33H28F6N8O3S2
• Molecular Weight: 762.76 g/mol
• Exact Mass: 762.16
• IUPAC Name: 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide
• SMILES: CSc1cnc(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2C=CC32)c(-c2cccc3c(NS(C)(=O)=O)nn(C)c23)n1
• InChI: InChI=1S/C33H28F6N8O3S2/c1-46-29-19(5-4-6-20(29)32(44-46)45-52(3,49)50)26-27(40-13-24(42-26)51-2)22(11-15-9-16(34)12-17(35)10-15)41-23(48)14-47-30-25(28(43-47)31(36)37)18-7-8-21(18)33(30,38)39/h4-10,12-13,18,21-22,31H,11,14H2,1-3H3,(H,41,48)(H,44,45)
• InChIKey: TZACBZIPBVTMEU-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 136.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.76
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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),3,9-trien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide?

The IUPAC name of 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide (CID 123511646) is 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]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),3,9-trien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide?

The canonical SMILES for 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide is CSc1cnc(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2C=CC32)c(-c2cccc3c(NS(C)(=O)=O)nn(C)c23)n1.

What is the InChIKey of 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide?

The InChIKey is TZACBZIPBVTMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F6N8O3S2/c1-46-29-19(5-4-6-20(29)32(44-46)45-52(3,49)50)26-27(40-13-24(42-26)51-2)22(11-15-9-16(34)12-17(35)10-15)41-23(48)14-47-30-25(28(43-47)31(36)37)18-7-8-21(18)33(30,38)39/h4-10,12-13,18,21-22,31H,11,14H2,1-3H3,(H,41,48)(H,44,45).

What are the key properties of 2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide?

2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide has a molecular weight of 762.76 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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),3,9-trien-8-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide is sourced from PubChem (CID 123511646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).