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

C33H26F7N9O3S — CID 90281406

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

N-[(1S)-1-[5-amino-6-cyano-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 90281406) has the molecular formula C33H26F7N9O3S and a molecular weight of 761.68 g/mol. Its IUPAC name is N-[(1S)-1-[5-amino-6-cyano-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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-[(1S)-1-[5-amino-6-cyano-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 90281406
• Molecular Formula: C33H26F7N9O3S
• Molecular Weight: 761.68 g/mol
• Exact Mass: 761.18
• IUPAC Name: N-[(1S)-1-[5-amino-6-cyano-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc(N)c(C#N)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C33H26F7N9O3S/c1-48-28-17(4-3-5-18(28)31(46-48)47-53(2,51)52)19-11-22(42)24(12-41)44-27(19)23(8-14-6-15(34)9-16(35)7-14)43-25(50)13-49-30-26(29(45-49)33(38,39)40)20-10-21(20)32(30,36)37/h3-7,9,11,20-21,23H,8,10,13,42H2,1-2H3,(H,43,50)(H,46,47)/t20-,21+,23-/m0/s1
• InChIKey: PTLOYUSQBQVKEV-XJUOHMSHSA-N
• XLogP: 5.26
• TPSA: 173.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.68
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-amino-6-cyano-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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-[(1S)-1-[5-amino-6-cyano-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 90281406) is N-[(1S)-1-[5-amino-6-cyano-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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-[(1S)-1-[5-amino-6-cyano-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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-[(1S)-1-[5-amino-6-cyano-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc(N)c(C#N)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

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

The InChIKey is PTLOYUSQBQVKEV-XJUOHMSHSA-N. The full InChI is InChI=1S/C33H26F7N9O3S/c1-48-28-17(4-3-5-18(28)31(46-48)47-53(2,51)52)19-11-22(42)24(12-41)44-27(19)23(8-14-6-15(34)9-16(35)7-14)43-25(50)13-49-30-26(29(45-49)33(38,39)40)20-10-21(20)32(30,36)37/h3-7,9,11,20-21,23H,8,10,13,42H2,1-2H3,(H,43,50)(H,46,47)/t20-,21+,23-/m0/s1.

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

N-[(1S)-1-[5-amino-6-cyano-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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 761.68 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-amino-6-cyano-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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 90281406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).