[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate

C33H42BrF3N4O3 — CID 166116292

IUPAC[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
SMILESCO[C@@H](C)c1ncc(N2CCN3CCCC[C@@H]3C2)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(Br)ccc2n1CC(F)(F)F
InChIInChI=1S/C33H42BrF3N4O3/c1-21(43-5)30-27(15-25(17-38-30)40-13-12-39-11-7-6-8-24(39)18-40)31-28(16-32(3,4)20-44-22(2)42)26-14-23(34)9-10-29(26)41(31)19-33(35,36)37/h9-10,14-15,17,21,24H,6-8,11-13,16,18-20H2,1-5H3/t21-,24+/m0/s1
InChIKeyVSCLFNPZSDFGLP-XUZZJYLKSA-N
MW679.62 g/mol
LogP7.54
Rot. Bonds9

About [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate

[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 166116292) has the molecular formula C33H42BrF3N4O3 and a molecular weight of 679.62 g/mol. Its IUPAC name is [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

Compound Name[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
PubChem CID166116292
Molecular FormulaC33H42BrF3N4O3
Molecular Weight679.62 g/mol
Exact Mass678.24
IUPAC Name[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
SMILESCO[C@@H](C)c1ncc(N2CCN3CCCC[C@@H]3C2)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(Br)ccc2n1CC(F)(F)F
InChIInChI=1S/C33H42BrF3N4O3/c1-21(43-5)30-27(15-25(17-38-30)40-13-12-39-11-7-6-8-24(39)18-40)31-28(16-32(3,4)20-44-22(2)42)26-14-23(34)9-10-29(26)41(31)19-33(35,36)37/h9-10,14-15,17,21,24H,6-8,11-13,16,18-20H2,1-5H3/t21-,24+/m0/s1
InChIKeyVSCLFNPZSDFGLP-XUZZJYLKSA-N
XLogP7.54
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.62
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
The IUPAC name of [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate (CID 166116292) is [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate.
What is the SMILES notation for [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
The canonical SMILES for [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate is CO[C@@H](C)c1ncc(N2CCN3CCCC[C@@H]3C2)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(Br)ccc2n1CC(F)(F)F.
What is the InChIKey of [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
The InChIKey is VSCLFNPZSDFGLP-XUZZJYLKSA-N. The full InChI is InChI=1S/C33H42BrF3N4O3/c1-21(43-5)30-27(15-25(17-38-30)40-13-12-39-11-7-6-8-24(39)18-40)31-28(16-32(3,4)20-44-22(2)42)26-14-23(34)9-10-29(26)41(31)19-33(35,36)37/h9-10,14-15,17,21,24H,6-8,11-13,16,18-20H2,1-5H3/t21-,24+/m0/s1.
What are the key properties of [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
[3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 679.62 g/mol, XLogP of 7.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[5-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 166116292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).