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-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide

C32H28F6N8O3S2 — CID 90281472

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-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]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-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide (PubChem CID 90281472) has the molecular formula C32H28F6N8O3S2 and a molecular weight of 750.75 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-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]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-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide
• PubChem CID: 90281472
• Molecular Formula: C32H28F6N8O3S2
• Molecular Weight: 750.75 g/mol
• Exact Mass: 750.16
• 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-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide
• SMILES: CSc1cnc([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c(-c2cccc3c(NS(C)(=O)=O)nn(C)c23)n1
• InChI: InChI=1S/C32H28F6N8O3S2/c1-45-28-17(5-4-6-18(28)31(43-45)44-51(3,48)49)25-26(39-12-23(41-25)50-2)21(9-14-7-15(33)10-16(34)8-14)40-22(47)13-46-29-24(27(42-46)30(35)36)19-11-20(19)32(29,37)38/h4-8,10,12,19-21,30H,9,11,13H2,1-3H3,(H,40,47)(H,43,44)/t19-,20+,21-/m0/s1
• InChIKey: WHUHVRRRGSDOHJ-HBMCJLEFSA-N
• XLogP: 5.85
• TPSA: 136.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.75
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]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-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide (CID 90281472) 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-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]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-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]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-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide is CSc1cnc([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c(-c2cccc3c(NS(C)(=O)=O)nn(C)c23)n1.

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-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide?

The InChIKey is WHUHVRRRGSDOHJ-HBMCJLEFSA-N. The full InChI is InChI=1S/C32H28F6N8O3S2/c1-45-28-17(5-4-6-18(28)31(43-45)44-51(3,48)49)25-26(39-12-23(41-25)50-2)21(9-14-7-15(33)10-16(34)8-14)40-22(47)13-46-29-24(27(42-46)30(35)36)19-11-20(19)32(29,37)38/h4-8,10,12,19-21,30H,9,11,13H2,1-3H3,(H,40,47)(H,43,44)/t19-,20+,21-/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-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]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-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide has a molecular weight of 750.75 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-5-methylsulfanylpyrazin-2-yl]ethyl]acetamide is sourced from PubChem (CID 90281472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).