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

C38H37F5N8O5S — CID 90290168

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

N-[(1S)-1-[5-acetamido-3-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(2-fluoropropan-2-yl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 90290168) has the molecular formula C38H37F5N8O5S and a molecular weight of 812.82 g/mol. Its IUPAC name is N-[(1S)-1-[5-acetamido-3-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(2-fluoropropan-2-yl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-acetamido-3-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(2-fluoropropan-2-yl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 90290168
• Molecular Formula: C38H37F5N8O5S
• Molecular Weight: 812.82 g/mol
• Exact Mass: 812.25
• IUPAC Name: N-[(1S)-1-[5-acetamido-3-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(2-fluoropropan-2-yl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: CC(=O)Nc1cnc([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(C)(C)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c(-c2cccc3c(N(C(C)=O)S(C)(=O)=O)nn(C)c23)c1
• InChI: InChI=1S/C38H37F5N8O5S/c1-18(52)45-23-14-26(24-8-7-9-25-33(24)49(5)48-36(25)51(19(2)53)57(6,55)56)32(44-16-23)29(12-20-10-21(39)13-22(40)11-20)46-30(54)17-50-35-31(34(47-50)37(3,4)41)27-15-28(27)38(35,42)43/h7-11,13-14,16,27-29H,12,15,17H2,1-6H3,(H,45,52)(H,46,54)/t27-,28+,29-/m0/s1
• InChIKey: SHZSUJFPZSFLSO-NHKHRBQYSA-N
• XLogP: 5.89
• TPSA: 161.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.82
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[5-acetamido-3-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(2-fluoropropan-2-yl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 90290168) is N-[(1S)-1-[5-acetamido-3-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(2-fluoropropan-2-yl)-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-acetamido-3-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(2-fluoropropan-2-yl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[5-acetamido-3-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(2-fluoropropan-2-yl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CC(=O)Nc1cnc([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(C)(C)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c(-c2cccc3c(N(C(C)=O)S(C)(=O)=O)nn(C)c23)c1.

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

The InChIKey is SHZSUJFPZSFLSO-NHKHRBQYSA-N. The full InChI is InChI=1S/C38H37F5N8O5S/c1-18(52)45-23-14-26(24-8-7-9-25-33(24)49(5)48-36(25)51(19(2)53)57(6,55)56)32(44-16-23)29(12-20-10-21(39)13-22(40)11-20)46-30(54)17-50-35-31(34(47-50)37(3,4)41)27-15-28(27)38(35,42)43/h7-11,13-14,16,27-29H,12,15,17H2,1-6H3,(H,45,52)(H,46,54)/t27-,28+,29-/m0/s1.

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

N-[(1S)-1-[5-acetamido-3-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(2-fluoropropan-2-yl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 812.82 g/mol, XLogP of 5.89, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-acetamido-3-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(2-fluoropropan-2-yl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 90290168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).