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

C33H30F6N8O3S — CID 90281493

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

N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 90281493) has the molecular formula C33H30F6N8O3S and a molecular weight of 732.71 g/mol. Its IUPAC name is N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 90281493
• Molecular Formula: C33H30F6N8O3S
• Molecular Weight: 732.71 g/mol
• Exact Mass: 732.21
• IUPAC Name: N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: Cc1nc([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)cc1N
• InChI: InChI=1S/C33H30F6N8O3S/c1-14-23(40)12-20(18-5-4-6-19-29(18)46(2)44-32(19)45-51(3,49)50)27(41-14)24(9-15-7-16(34)10-17(35)8-15)42-25(48)13-47-30-26(28(43-47)31(36)37)21-11-22(21)33(30,38)39/h4-8,10,12,21-22,24,31H,9,11,13,40H2,1-3H3,(H,42,48)(H,44,45)/t21-,22+,24-/m0/s1
• InChIKey: LMJCVJUCRVECPK-ZDXQCDESSA-N
• XLogP: 5.62
• TPSA: 149.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.71
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 90281493) is N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

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

The canonical SMILES for N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cc1nc([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)cc1N.

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

The InChIKey is LMJCVJUCRVECPK-ZDXQCDESSA-N. The full InChI is InChI=1S/C33H30F6N8O3S/c1-14-23(40)12-20(18-5-4-6-19-29(18)46(2)44-32(19)45-51(3,49)50)27(41-14)24(9-15-7-16(34)10-17(35)8-15)42-25(48)13-47-30-26(28(43-47)31(36)37)21-11-22(21)33(30,38)39/h4-8,10,12,21-22,24,31H,9,11,13,40H2,1-3H3,(H,42,48)(H,44,45)/t21-,22+,24-/m0/s1.

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

N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 732.71 g/mol, XLogP of 5.62, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 90281493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).