N-[(1S)-1-[5-[4-[(2S)-2-[3-(3-cyanophenyl)-2-pyridinyl]-2-[(2-indol-1-ylacetyl)amino]ethyl]-2,6-difluorophenyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide

C58H43F5N8O3 — CID 135215807

About N-[(1S)-1-[5-[4-[(2S)-2-[3-(3-cyanophenyl)-2-pyridinyl]-2-[(2-indol-1-ylacetyl)amino]ethyl]-2,6-difluorophenyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide

N-[(1S)-1-[5-[4-[(2S)-2-[3-(3-cyanophenyl)-2-pyridinyl]-2-[(2-indol-1-ylacetyl)amino]ethyl]-2,6-difluorophenyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (PubChem CID 135215807) has the molecular formula C58H43F5N8O3 and a molecular weight of 995.02 g/mol. Its IUPAC name is N-[(1S)-1-[5-[4-[(2S)-2-[3-(3-cyanophenyl)-2-pyridinyl]-2-[(2-indol-1-ylacetyl)amino]ethyl]-2,6-difluorophenyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[4-[(2S)-2-[3-(3-cyanophenyl)-2-pyridinyl]-2-[(2-indol-1-ylacetyl)amino]ethyl]-2,6-difluorophenyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
• PubChem CID: 135215807
• Molecular Formula: C58H43F5N8O3
• Molecular Weight: 995.02 g/mol
• Exact Mass: 994.34
• IUPAC Name: N-[(1S)-1-[5-[4-[(2S)-2-[3-(3-cyanophenyl)-2-pyridinyl]-2-[(2-indol-1-ylacetyl)amino]ethyl]-2,6-difluorophenyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
• SMILES: Cc1noc(C)c1-c1cc(-c2c(F)cc(C[C@H](NC(=O)Cn3ccc4ccccc43)c3ncccc3-c3cccc(C#N)c3)cc2F)cnc1[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1c[nH]c2ccc(F)cc12
• InChI: InChI=1S/C58H43F5N8O3/c1-32-55(33(2)74-70-32)46-24-40(30-67-58(46)51(22-35-18-42(60)26-43(61)19-35)68-53(72)25-39-29-66-49-13-12-41(59)27-45(39)49)56-47(62)20-36(21-48(56)63)23-50(69-54(73)31-71-16-14-37-8-3-4-11-52(37)71)57-44(10-6-15-65-57)38-9-5-7-34(17-38)28-64/h3-21,24,26-27,29-30,50-51,66H,22-23,25,31H2,1-2H3,(H,68,72)(H,69,73)/t50-,51-/m0/s1
• InChIKey: ZKPGTOJADMXGKS-TZTPEXNXSA-N
• XLogP: 11.83
• TPSA: 154.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.02
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[4-[(2S)-2-[3-(3-cyanophenyl)-2-pyridinyl]-2-[(2-indol-1-ylacetyl)amino]ethyl]-2,6-difluorophenyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?

The IUPAC name of N-[(1S)-1-[5-[4-[(2S)-2-[3-(3-cyanophenyl)-2-pyridinyl]-2-[(2-indol-1-ylacetyl)amino]ethyl]-2,6-difluorophenyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (CID 135215807) is N-[(1S)-1-[5-[4-[(2S)-2-[3-(3-cyanophenyl)-2-pyridinyl]-2-[(2-indol-1-ylacetyl)amino]ethyl]-2,6-difluorophenyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[(1S)-1-[5-[4-[(2S)-2-[3-(3-cyanophenyl)-2-pyridinyl]-2-[(2-indol-1-ylacetyl)amino]ethyl]-2,6-difluorophenyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?

The canonical SMILES for N-[(1S)-1-[5-[4-[(2S)-2-[3-(3-cyanophenyl)-2-pyridinyl]-2-[(2-indol-1-ylacetyl)amino]ethyl]-2,6-difluorophenyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is Cc1noc(C)c1-c1cc(-c2c(F)cc(C[C@H](NC(=O)Cn3ccc4ccccc43)c3ncccc3-c3cccc(C#N)c3)cc2F)cnc1[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1c[nH]c2ccc(F)cc12.

What is the InChIKey of N-[(1S)-1-[5-[4-[(2S)-2-[3-(3-cyanophenyl)-2-pyridinyl]-2-[(2-indol-1-ylacetyl)amino]ethyl]-2,6-difluorophenyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?

The InChIKey is ZKPGTOJADMXGKS-TZTPEXNXSA-N. The full InChI is InChI=1S/C58H43F5N8O3/c1-32-55(33(2)74-70-32)46-24-40(30-67-58(46)51(22-35-18-42(60)26-43(61)19-35)68-53(72)25-39-29-66-49-13-12-41(59)27-45(39)49)56-47(62)20-36(21-48(56)63)23-50(69-54(73)31-71-16-14-37-8-3-4-11-52(37)71)57-44(10-6-15-65-57)38-9-5-7-34(17-38)28-64/h3-21,24,26-27,29-30,50-51,66H,22-23,25,31H2,1-2H3,(H,68,72)(H,69,73)/t50-,51-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[4-[(2S)-2-[3-(3-cyanophenyl)-2-pyridinyl]-2-[(2-indol-1-ylacetyl)amino]ethyl]-2,6-difluorophenyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?

N-[(1S)-1-[5-[4-[(2S)-2-[3-(3-cyanophenyl)-2-pyridinyl]-2-[(2-indol-1-ylacetyl)amino]ethyl]-2,6-difluorophenyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide has a molecular weight of 995.02 g/mol, XLogP of 11.83, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[4-[(2S)-2-[3-(3-cyanophenyl)-2-pyridinyl]-2-[(2-indol-1-ylacetyl)amino]ethyl]-2,6-difluorophenyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is sourced from PubChem (CID 135215807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).