N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C32H29F6N9O3S — CID 123520729

About N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 123520729) has the molecular formula C32H29F6N9O3S and a molecular weight of 733.70 g/mol. Its IUPAC name is N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 123520729
• Molecular Formula: C32H29F6N9O3S
• Molecular Weight: 733.70 g/mol
• Exact Mass: 733.20
• IUPAC Name: N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: CC1C2c3c(C(F)F)nn(CC(=O)NC(Cc4cc(F)cc(F)c4)c4ncc(N)nc4-c4cccc5c(NS(C)(=O)=O)nn(C)c45)c3C(F)(F)C12
• InChI: InChI=1S/C32H29F6N9O3S/c1-13-22-23-27(30(35)36)43-47(29(23)32(37,38)24(13)22)12-21(48)41-19(9-14-7-15(33)10-16(34)8-14)26-25(42-20(39)11-40-26)17-5-4-6-18-28(17)46(2)44-31(18)45-51(3,49)50/h4-8,10-11,13,19,22,24,30H,9,12H2,1-3H3,(H2,39,42)(H,41,48)(H,44,45)
• InChIKey: KKFWLUQNJSPRAV-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 162.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.70
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 123520729) is N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CC1C2c3c(C(F)F)nn(CC(=O)NC(Cc4cc(F)cc(F)c4)c4ncc(N)nc4-c4cccc5c(NS(C)(=O)=O)nn(C)c45)c3C(F)(F)C12.

What is the InChIKey of N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is KKFWLUQNJSPRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F6N9O3S/c1-13-22-23-27(30(35)36)43-47(29(23)32(37,38)24(13)22)12-21(48)41-19(9-14-7-15(33)10-16(34)8-14)26-25(42-20(39)11-40-26)17-5-4-6-18-28(17)46(2)44-31(18)45-51(3,49)50/h4-8,10-11,13,19,22,24,30H,9,12H2,1-3H3,(H2,39,42)(H,41,48)(H,44,45).

What are the key properties of N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 733.70 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 123520729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).