1-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone

C17H23F3N4O3S — CID 110217995

IUPAC1-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
SMILESCN(CC(=O)N1C[C@H]2CCc3c(C(F)(F)F)n[nH]c3[C@H]2C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23F3N4O3S/c1-23(11-4-5-28(26,27)9-11)8-14(25)24-6-10-2-3-12-15(13(10)7-24)21-22-16(12)17(18,19)20/h10-11,13H,2-9H2,1H3,(H,21,22)/t10-,11?,13+/m1/s1
InChIKeyLYKTUQIFVPBGMC-XEEJXUNPSA-N
MW420.46 g/mol
LogP1.04
Rot. Bonds3

About 1-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone

1-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone (PubChem CID 110217995) has the molecular formula C17H23F3N4O3S and a molecular weight of 420.46 g/mol. Its IUPAC name is 1-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone.

Molecular Properties

Compound Name1-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
PubChem CID110217995
Molecular FormulaC17H23F3N4O3S
Molecular Weight420.46 g/mol
Exact Mass420.14
IUPAC Name1-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
SMILESCN(CC(=O)N1C[C@H]2CCc3c(C(F)(F)F)n[nH]c3[C@H]2C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23F3N4O3S/c1-23(11-4-5-28(26,27)9-11)8-14(25)24-6-10-2-3-12-15(13(10)7-24)21-22-16(12)17(18,19)20/h10-11,13H,2-9H2,1H3,(H,21,22)/t10-,11?,13+/m1/s1
InChIKeyLYKTUQIFVPBGMC-XEEJXUNPSA-N
XLogP1.04
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone?
The IUPAC name of 1-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone (CID 110217995) is 1-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone.
What is the SMILES notation for 1-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone?
The canonical SMILES for 1-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone is CN(CC(=O)N1C[C@H]2CCc3c(C(F)(F)F)n[nH]c3[C@H]2C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone?
The InChIKey is LYKTUQIFVPBGMC-XEEJXUNPSA-N. The full InChI is InChI=1S/C17H23F3N4O3S/c1-23(11-4-5-28(26,27)9-11)8-14(25)24-6-10-2-3-12-15(13(10)7-24)21-22-16(12)17(18,19)20/h10-11,13H,2-9H2,1H3,(H,21,22)/t10-,11?,13+/m1/s1.
What are the key properties of 1-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone?
1-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone has a molecular weight of 420.46 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aR)-3-(trifluoromethyl)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone is sourced from PubChem (CID 110217995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).