N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C36H30F7N9O3S — CID 123588185

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

N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 123588185) has the molecular formula C36H30F7N9O3S and a molecular weight of 801.75 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 123588185
• Molecular Formula: C36H30F7N9O3S
• Molecular Weight: 801.75 g/mol
• Exact Mass: 801.21
• IUPAC Name: N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: Cn1cc(-c2ccc(-c3cccc4c(NS(C)(=O)=O)nn(C)c34)c(C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C3CC43)n2)cn1
• InChI: InChI=1S/C36H30F7N9O3S/c1-50-15-18(14-44-50)26-8-7-21(22-5-4-6-23-31(22)51(2)48-34(23)49-56(3,54)55)30(46-26)27(11-17-9-19(37)12-20(38)10-17)45-28(53)16-52-33-29(32(47-52)36(41,42)43)24-13-25(24)35(33,39)40/h4-10,12,14-15,24-25,27H,11,13,16H2,1-3H3,(H,45,53)(H,48,49)
• InChIKey: CQBGQWXCDKNFMG-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 141.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.75
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 123588185) is N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

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

The canonical SMILES for N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cn1cc(-c2ccc(-c3cccc4c(NS(C)(=O)=O)nn(C)c34)c(C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C3CC43)n2)cn1.

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

The InChIKey is CQBGQWXCDKNFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F7N9O3S/c1-50-15-18(14-44-50)26-8-7-21(22-5-4-6-23-31(22)51(2)48-34(23)49-56(3,54)55)30(46-26)27(11-17-9-19(37)12-20(38)10-17)45-28(53)16-52-33-29(32(47-52)36(41,42)43)24-13-25(24)35(33,39)40/h4-10,12,14-15,24-25,27H,11,13,16H2,1-3H3,(H,45,53)(H,48,49).

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

N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 801.75 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 123588185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).