1-[[(10R)-9-oxo-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile

C27H28F6N8O4 — CID 166082598

About 1-[[(10R)-9-oxo-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile

1-[[(10R)-9-oxo-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile (PubChem CID 166082598) has the molecular formula C27H28F6N8O4 and a molecular weight of 642.56 g/mol. Its IUPAC name is 1-[[(10R)-9-oxo-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[(10R)-9-oxo-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile
• PubChem CID: 166082598
• Molecular Formula: C27H28F6N8O4
• Molecular Weight: 642.56 g/mol
• Exact Mass: 642.21
• IUPAC Name: 1-[[(10R)-9-oxo-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile
• SMILES: C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3N(CC3(C#N)CC3)C(=O)[C@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C27H28F6N8O4/c1-15(37-17-10-36-38-23(43)21(17)27(31,32)33)12-45-7-2-20(42)39-5-6-40-19(11-39)24(44)41(14-25(13-34)3-4-25)18-8-16(26(28,29)30)9-35-22(18)40/h8-10,15,19H,2-7,11-12,14H2,1H3,(H2,37,38,43)/t15-,19+/m0/s1
• InChIKey: VZDZFYAWYIXZAF-HNAYVOBHSA-N
• XLogP: 2.78
• TPSA: 147.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.56
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(10R)-9-oxo-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[(10R)-9-oxo-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile (CID 166082598) is 1-[[(10R)-9-oxo-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[(10R)-9-oxo-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[(10R)-9-oxo-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile is C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3N(CC3(C#N)CC3)C(=O)[C@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 1-[[(10R)-9-oxo-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile?

The InChIKey is VZDZFYAWYIXZAF-HNAYVOBHSA-N. The full InChI is InChI=1S/C27H28F6N8O4/c1-15(37-17-10-36-38-23(43)21(17)27(31,32)33)12-45-7-2-20(42)39-5-6-40-19(11-39)24(44)41(14-25(13-34)3-4-25)18-8-16(26(28,29)30)9-35-22(18)40/h8-10,15,19H,2-7,11-12,14H2,1H3,(H2,37,38,43)/t15-,19+/m0/s1.

What are the key properties of 1-[[(10R)-9-oxo-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile?

1-[[(10R)-9-oxo-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile has a molecular weight of 642.56 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(10R)-9-oxo-12-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 166082598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).