[4-[[3-carbamoyl-6-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate

C23H28F3N7O4 — CID 24937817

About [4-[[3-carbamoyl-6-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate

[4-[[3-carbamoyl-6-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate (PubChem CID 24937817) has the molecular formula C23H28F3N7O4 and a molecular weight of 523.52 g/mol. Its IUPAC name is [4-[[3-carbamoyl-6-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate.

Molecular Properties

• Compound Name: [4-[[3-carbamoyl-6-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate
• PubChem CID: 24937817
• Molecular Formula: C23H28F3N7O4
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.22
• IUPAC Name: [4-[[3-carbamoyl-6-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate
• SMILES: CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3cnc(C(N)=O)c(NC4CCC(OC(=O)CN)CC4)n3)c2C1
• InChI: InChI=1S/C23H28F3N7O4/c1-22(2)7-13-17(14(34)8-22)19(23(24,25)26)32-33(13)15-10-29-18(20(28)36)21(31-15)30-11-3-5-12(6-4-11)37-16(35)9-27/h10-12H,3-9,27H2,1-2H3,(H2,28,36)(H,30,31)
• InChIKey: KQVBPKFUGKDWHL-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 168.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[[3-carbamoyl-6-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate?

The IUPAC name of [4-[[3-carbamoyl-6-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate (CID 24937817) is [4-[[3-carbamoyl-6-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate.

What is the SMILES notation for [4-[[3-carbamoyl-6-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate?

The canonical SMILES for [4-[[3-carbamoyl-6-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3cnc(C(N)=O)c(NC4CCC(OC(=O)CN)CC4)n3)c2C1.

What is the InChIKey of [4-[[3-carbamoyl-6-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate?

The InChIKey is KQVBPKFUGKDWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7O4/c1-22(2)7-13-17(14(34)8-22)19(23(24,25)26)32-33(13)15-10-29-18(20(28)36)21(31-15)30-11-3-5-12(6-4-11)37-16(35)9-27/h10-12H,3-9,27H2,1-2H3,(H2,28,36)(H,30,31).

What are the key properties of [4-[[3-carbamoyl-6-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate?

[4-[[3-carbamoyl-6-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate has a molecular weight of 523.52 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-carbamoyl-6-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate is sourced from PubChem (CID 24937817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).