[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

C19H29F3N4O4 — CID 127022564

IUPAC[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@@H]2[C@@H](OC)CCN(C(=O)c3cc(C)nn3CC)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-5-19-10-13-15(11-19)20(8-7-16(13)23-4)17(22)14-9-12(3)18-21(14)6-2;3-2(4,5)1(6)7/h9,13,15-16H,5-8,10-11H2,1-4H3;(H,6,7)/t13-,15+,16-;/m0./s1
InChIKeyWFGKCELPQFWRRN-KXUOJWSUSA-N
MW434.46 g/mol
LogP2.03
Rot. Bonds4

About [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127022564) has the molecular formula C19H29F3N4O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127022564
Molecular FormulaC19H29F3N4O4
Molecular Weight434.46 g/mol
Exact Mass434.21
IUPAC Name[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@@H]2[C@@H](OC)CCN(C(=O)c3cc(C)nn3CC)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-5-19-10-13-15(11-19)20(8-7-16(13)23-4)17(22)14-9-12(3)18-21(14)6-2;3-2(4,5)1(6)7/h9,13,15-16H,5-8,10-11H2,1-4H3;(H,6,7)/t13-,15+,16-;/m0./s1
InChIKeyWFGKCELPQFWRRN-KXUOJWSUSA-N
XLogP2.03
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 127022564) is [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is CCN1C[C@@H]2[C@@H](OC)CCN(C(=O)c3cc(C)nn3CC)[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WFGKCELPQFWRRN-KXUOJWSUSA-N. The full InChI is InChI=1S/C17H28N4O2.C2HF3O2/c1-5-19-10-13-15(11-19)20(8-7-16(13)23-4)17(22)14-9-12(3)18-21(14)6-2;3-2(4,5)1(6)7/h9,13,15-16H,5-8,10-11H2,1-4H3;(H,6,7)/t13-,15+,16-;/m0./s1.
What are the key properties of [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 434.46 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).