[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 1-(dimethylcarbamoyl)-5-(methylamino)imidazole-4-carboxylate

C31H37F3N8O5 — CID 137415373

About [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 1-(dimethylcarbamoyl)-5-(methylamino)imidazole-4-carboxylate

[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 1-(dimethylcarbamoyl)-5-(methylamino)imidazole-4-carboxylate (PubChem CID 137415373) has the molecular formula C31H37F3N8O5 and a molecular weight of 658.68 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 1-(dimethylcarbamoyl)-5-(methylamino)imidazole-4-carboxylate.

Molecular Properties

• Compound Name: [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 1-(dimethylcarbamoyl)-5-(methylamino)imidazole-4-carboxylate
• PubChem CID: 137415373
• Molecular Formula: C31H37F3N8O5
• Molecular Weight: 658.68 g/mol
• Exact Mass: 658.28
• IUPAC Name: [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 1-(dimethylcarbamoyl)-5-(methylamino)imidazole-4-carboxylate
• SMILES: CNc1c(C(=O)OC2CCC(Nc3cc(-n4nc(C(F)(F)F)c5c4CC(C)(C)CC5=O)ccc3C(N)=O)CC2)ncn1C(=O)N(C)C
• InChI: InChI=1S/C31H37F3N8O5/c1-30(2)13-21-23(22(43)14-30)25(31(32,33)34)39-42(21)17-8-11-19(26(35)44)20(12-17)38-16-6-9-18(10-7-16)47-28(45)24-27(36-3)41(15-37-24)29(46)40(4)5/h8,11-12,15-16,18,36,38H,6-7,9-10,13-14H2,1-5H3,(H2,35,44)
• InChIKey: UUPDMXYRHZDLRZ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 166.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.68
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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] 1-(dimethylcarbamoyl)-5-(methylamino)imidazole-4-carboxylate?

The IUPAC name of [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 1-(dimethylcarbamoyl)-5-(methylamino)imidazole-4-carboxylate (CID 137415373) is [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 1-(dimethylcarbamoyl)-5-(methylamino)imidazole-4-carboxylate.

What is the SMILES notation for [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 1-(dimethylcarbamoyl)-5-(methylamino)imidazole-4-carboxylate?

The canonical SMILES for [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 1-(dimethylcarbamoyl)-5-(methylamino)imidazole-4-carboxylate is CNc1c(C(=O)OC2CCC(Nc3cc(-n4nc(C(F)(F)F)c5c4CC(C)(C)CC5=O)ccc3C(N)=O)CC2)ncn1C(=O)N(C)C.

What is the InChIKey of [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 1-(dimethylcarbamoyl)-5-(methylamino)imidazole-4-carboxylate?

The InChIKey is UUPDMXYRHZDLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N8O5/c1-30(2)13-21-23(22(43)14-30)25(31(32,33)34)39-42(21)17-8-11-19(26(35)44)20(12-17)38-16-6-9-18(10-7-16)47-28(45)24-27(36-3)41(15-37-24)29(46)40(4)5/h8,11-12,15-16,18,36,38H,6-7,9-10,13-14H2,1-5H3,(H2,35,44).

What are the key properties of [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 1-(dimethylcarbamoyl)-5-(methylamino)imidazole-4-carboxylate?

[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 1-(dimethylcarbamoyl)-5-(methylamino)imidazole-4-carboxylate has a molecular weight of 658.68 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 11 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] 1-(dimethylcarbamoyl)-5-(methylamino)imidazole-4-carboxylate is sourced from PubChem (CID 137415373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).