1-[3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid

C52H68F3N7O8 — CID 174216717

About 1-[3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid

1-[3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 174216717) has the molecular formula C52H68F3N7O8 and a molecular weight of 976.15 g/mol. Its IUPAC name is 1-[3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• PubChem CID: 174216717
• Molecular Formula: C52H68F3N7O8
• Molecular Weight: 976.15 g/mol
• Exact Mass: 975.51
• IUPAC Name: 1-[3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
• SMILES: CO[C@@H](C)c1ncc(N2CCN3CCCCC3C2)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(-c3cccc(CC(NC(=O)OC(C)(C)C)C(=O)N4CCCC(C(=O)O)N4)c3)ccc2n1CC(F)(F)F
• InChI: InChI=1S/C52H68F3N7O8/c1-32(68-8)45-40(26-38(28-56-45)60-22-21-59-19-10-9-15-37(59)29-60)46-41(27-51(6,7)31-69-33(2)63)39-25-36(17-18-44(39)61(46)30-52(53,54)55)35-14-11-13-34(23-35)24-43(57-49(67)70-50(3,4)5)47(64)62-20-12-16-42(58-62)48(65)66/h11,13-14,17-18,23,25-26,28,32,37,42-43,58H,9-10,12,15-16,19-22,24,27,29-31H2,1-8H3,(H,57,67)(H,65,66)/t32-,37?,42?,43?/m0/s1
• InChIKey: AJJJHBNUTCZKMD-VQGXSSGESA-N
• XLogP: 8.46
• TPSA: 167.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.15
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The IUPAC name of 1-[3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid (CID 174216717) is 1-[3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid.

What is the SMILES notation for 1-[3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The canonical SMILES for 1-[3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is CO[C@@H](C)c1ncc(N2CCN3CCCCC3C2)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(-c3cccc(CC(NC(=O)OC(C)(C)C)C(=O)N4CCCC(C(=O)O)N4)c3)ccc2n1CC(F)(F)F.

What is the InChIKey of 1-[3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

The InChIKey is AJJJHBNUTCZKMD-VQGXSSGESA-N. The full InChI is InChI=1S/C52H68F3N7O8/c1-32(68-8)45-40(26-38(28-56-45)60-22-21-59-19-10-9-15-37(59)29-60)46-41(27-51(6,7)31-69-33(2)63)39-25-36(17-18-44(39)61(46)30-52(53,54)55)35-14-11-13-34(23-35)24-43(57-49(67)70-50(3,4)5)47(64)62-20-12-16-42(58-62)48(65)66/h11,13-14,17-18,23,25-26,28,32,37,42-43,58H,9-10,12,15-16,19-22,24,27,29-31H2,1-8H3,(H,57,67)(H,65,66)/t32-,37?,42?,43?/m0/s1.

What are the key properties of 1-[3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid?

1-[3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 976.15 g/mol, XLogP of 8.46, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 174216717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).