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

C26H30F3N5O4 — CID 59828648

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

[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclopentyl] 1-aminocyclopropane-1-carboxylate (PubChem CID 59828648) has the molecular formula C26H30F3N5O4 and a molecular weight of 533.55 g/mol. Its IUPAC name is [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclopentyl] 1-aminocyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclopentyl] 1-aminocyclopropane-1-carboxylate
• PubChem CID: 59828648
• Molecular Formula: C26H30F3N5O4
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.22
• IUPAC Name: [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclopentyl] 1-aminocyclopropane-1-carboxylate
• SMILES: CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CCC[C@@H]4OC(=O)C4(N)CC4)c3)c2C1
• InChI: InChI=1S/C26H30F3N5O4/c1-24(2)11-17-20(18(35)12-24)21(26(27,28)29)33-34(17)13-6-7-14(22(30)36)16(10-13)32-15-4-3-5-19(15)38-23(37)25(31)8-9-25/h6-7,10,15,19,32H,3-5,8-9,11-12,31H2,1-2H3,(H2,30,36)/t15-,19-/m0/s1
• InChIKey: HCAOIDJTTQCXMZ-KXBFYZLASA-N
• XLogP: 3.51
• TPSA: 142.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	3.51
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]anilino]cyclopentyl] 1-aminocyclopropane-1-carboxylate?

The IUPAC name of [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclopentyl] 1-aminocyclopropane-1-carboxylate (CID 59828648) is [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclopentyl] 1-aminocyclopropane-1-carboxylate.

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

The canonical SMILES for [(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclopentyl] 1-aminocyclopropane-1-carboxylate is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CCC[C@@H]4OC(=O)C4(N)CC4)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]anilino]cyclopentyl] 1-aminocyclopropane-1-carboxylate?

The InChIKey is HCAOIDJTTQCXMZ-KXBFYZLASA-N. The full InChI is InChI=1S/C26H30F3N5O4/c1-24(2)11-17-20(18(35)12-24)21(26(27,28)29)33-34(17)13-6-7-14(22(30)36)16(10-13)32-15-4-3-5-19(15)38-23(37)25(31)8-9-25/h6-7,10,15,19,32H,3-5,8-9,11-12,31H2,1-2H3,(H2,30,36)/t15-,19-/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]anilino]cyclopentyl] 1-aminocyclopropane-1-carboxylate?

[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclopentyl] 1-aminocyclopropane-1-carboxylate has a molecular weight of 533.55 g/mol, XLogP of 3.51, 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]anilino]cyclopentyl] 1-aminocyclopropane-1-carboxylate is sourced from PubChem (CID 59828648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).