(3aR,6aS)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C19H26F3N3O3 — CID 118721306

IUPAC(3aR,6aS)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCOCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O.C2HF3O2/c1-21-3-2-12-5-17(12)13-4-16(9-19-6-13)20-10-14-7-18-8-15(14)11-20;3-2(4,5)1(6)7/h4,6,9,12,14-15,17-18H,2-3,5,7-8,10-11H2,1H3;(H,6,7)/t12-,14-,15+,17-;/m0./s1
InChIKeyCDZHPTFDWGBHGA-YIVBMFOKSA-N
MW401.43 g/mol
LogP2.51
Rot. Bonds5

About (3aR,6aS)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

(3aR,6aS)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 118721306) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is (3aR,6aS)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID118721306
Molecular FormulaC19H26F3N3O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC Name(3aR,6aS)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCOCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O.C2HF3O2/c1-21-3-2-12-5-17(12)13-4-16(9-19-6-13)20-10-14-7-18-8-15(14)11-20;3-2(4,5)1(6)7/h4,6,9,12,14-15,17-18H,2-3,5,7-8,10-11H2,1H3;(H,6,7)/t12-,14-,15+,17-;/m0./s1
InChIKeyCDZHPTFDWGBHGA-YIVBMFOKSA-N
XLogP2.51
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,6aS)-5-(5-phenyl-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 44592539
2-[(1R,2S)-2-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]cyclopropyl]ethanol;2,2,2-trifluoroacetic acid
CID 118721309
(3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 118721311
(3aR,6aS)-5-[5-[(1S,2R)-2-(2-ethoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 118721313
1-[5-[(1R,2S)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-1,4-diazepane
CID 134133420
1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-1,4-diazepane
CID 134147102
(3aR,6aS)-5-(6-phenyl-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 44592586
(3aS,6aR)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118721308
(1S,4S)-2-[5-[(1R,2S)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane
CID 134134377
(1S,4S)-2-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane
CID 134140902
2-(5-((1s,2r)-2-(2-Fluoroethyl)cyclopropyl)pyridin-3-yl)octahydropyrrolo[3,4-c]pyrrole
CID 129847477
5-[6-(3-phenylphenyl)pyridin-3-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 67162859

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 118721306) is (3aR,6aS)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is COCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is CDZHPTFDWGBHGA-YIVBMFOKSA-N. The full InChI is InChI=1S/C17H25N3O.C2HF3O2/c1-21-3-2-12-5-17(12)13-4-16(9-19-6-13)20-10-14-7-18-8-15(14)11-20;3-2(4,5)1(6)7/h4,6,9,12,14-15,17-18H,2-3,5,7-8,10-11H2,1H3;(H,6,7)/t12-,14-,15+,17-;/m0./s1.
What are the key properties of (3aR,6aS)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 401.43 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118721306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).