[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoate

C36H49F3N6O7 — CID 143534643

About [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoate

[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoate (PubChem CID 143534643) has the molecular formula C36H49F3N6O7 and a molecular weight of 734.82 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoate.

Molecular Properties

• Compound Name: [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoate
• PubChem CID: 143534643
• Molecular Formula: C36H49F3N6O7
• Molecular Weight: 734.82 g/mol
• Exact Mass: 734.36
• IUPAC Name: [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoate
• SMILES: CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)CCNC(=O)CCCCNC(=O)OC(C)(C)C)CC4)c3)c2C1
• InChI: InChI=1S/C36H49F3N6O7/c1-34(2,3)52-33(50)42-16-7-6-8-28(47)41-17-15-29(48)51-23-12-9-21(10-13-23)43-25-18-22(11-14-24(25)32(40)49)45-26-19-35(4,5)20-27(46)30(26)31(44-45)36(37,38)39/h11,14,18,21,23,43H,6-10,12-13,15-17,19-20H2,1-5H3,(H2,40,49)(H,41,47)(H,42,50)
• InChIKey: UPKUEXCEBWGHOX-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 183.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.82
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoate?

The IUPAC name of [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoate (CID 143534643) is [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoate.

What is the SMILES notation for [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoate?

The canonical SMILES for [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoate is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)CCNC(=O)CCCCNC(=O)OC(C)(C)C)CC4)c3)c2C1.

What is the InChIKey of [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoate?

The InChIKey is UPKUEXCEBWGHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49F3N6O7/c1-34(2,3)52-33(50)42-16-7-6-8-28(47)41-17-15-29(48)51-23-12-9-21(10-13-23)43-25-18-22(11-14-24(25)32(40)49)45-26-19-35(4,5)20-27(46)30(26)31(44-45)36(37,38)39/h11,14,18,21,23,43H,6-10,12-13,15-17,19-20H2,1-5H3,(H2,40,49)(H,41,47)(H,42,50).

What are the key properties of [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoate?

[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoate has a molecular weight of 734.82 g/mol, XLogP of 5.61, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoate is sourced from PubChem (CID 143534643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).