[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-fluoroanilino]cyclopentyl] 2-aminoacetate

C24H27F4N5O4 — CID 59828672

About [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-fluoroanilino]cyclopentyl] 2-aminoacetate

[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-fluoroanilino]cyclopentyl] 2-aminoacetate (PubChem CID 59828672) has the molecular formula C24H27F4N5O4 and a molecular weight of 525.50 g/mol. Its IUPAC name is [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-fluoroanilino]cyclopentyl] 2-aminoacetate.

Molecular Properties

• Compound Name: [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-fluoroanilino]cyclopentyl] 2-aminoacetate
• PubChem CID: 59828672
• Molecular Formula: C24H27F4N5O4
• Molecular Weight: 525.50 g/mol
• Exact Mass: 525.20
• IUPAC Name: [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-fluoroanilino]cyclopentyl] 2-aminoacetate
• SMILES: CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3cc(F)c(C(N)=O)c(N[C@H]4CCC[C@@H]4OC(=O)CN)c3)c2C1
• InChI: InChI=1S/C24H27F4N5O4/c1-23(2)8-15-20(16(34)9-23)21(24(26,27)28)32-33(15)11-6-12(25)19(22(30)36)14(7-11)31-13-4-3-5-17(13)37-18(35)10-29/h6-7,13,17,31H,3-5,8-10,29H2,1-2H3,(H2,30,36)/t13-,17-/m0/s1
• InChIKey: HZZYAQRINFNCOT-GUYCJALGSA-N
• XLogP: 3.12
• TPSA: 142.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.50
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-fluoroanilino]cyclopentyl] 2-aminoacetate (CID 59828672) is [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-fluoroanilino]cyclopentyl] 2-aminoacetate.

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

The canonical SMILES for [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-fluoroanilino]cyclopentyl] 2-aminoacetate is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3cc(F)c(C(N)=O)c(N[C@H]4CCC[C@@H]4OC(=O)CN)c3)c2C1.

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

The InChIKey is HZZYAQRINFNCOT-GUYCJALGSA-N. The full InChI is InChI=1S/C24H27F4N5O4/c1-23(2)8-15-20(16(34)9-23)21(24(26,27)28)32-33(15)11-6-12(25)19(22(30)36)14(7-11)31-13-4-3-5-17(13)37-18(35)10-29/h6-7,13,17,31H,3-5,8-10,29H2,1-2H3,(H2,30,36)/t13-,17-/m0/s1.

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

[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-fluoroanilino]cyclopentyl] 2-aminoacetate has a molecular weight of 525.50 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-fluoroanilino]cyclopentyl] 2-aminoacetate is sourced from PubChem (CID 59828672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).