(3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

C17H23F3N4O2 — CID 127022096

IUPAC(3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2C[C@H]3CCN(CC4CC4)C[C@H]3C2)cn1
InChIInChI=1S/C15H22N4.C2HF3O2/c1-2-12(1)8-18-6-3-13-10-19(11-14(13)9-18)15-7-16-4-5-17-15;3-2(4,5)1(6)7/h4-5,7,12-14H,1-3,6,8-11H2;(H,6,7)/t13-,14+;/m1./s1
InChIKeyRDMARMMSBAURFF-DFQHDRSWSA-N
MW372.39 g/mol
LogP2.28
Rot. Bonds3

About (3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

(3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 127022096) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is (3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID127022096
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Name(3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2C[C@H]3CCN(CC4CC4)C[C@H]3C2)cn1
InChIInChI=1S/C15H22N4.C2HF3O2/c1-2-12(1)8-18-6-3-13-10-19(11-14(13)9-18)15-7-16-4-5-17-15;3-2(4,5)1(6)7/h4-5,7,12-14H,1-3,6,8-11H2;(H,6,7)/t13-,14+;/m1./s1
InChIKeyRDMARMMSBAURFF-DFQHDRSWSA-N
XLogP2.28
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 97402510
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylethanone
CID 97508726
2-(6,6-Difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)ethanol;2,2,2-trifluoroacetic acid
CID 118744564
(3aS,7aS)-2-pyrazin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022178
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 127023070
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 127023071
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid
CID 127023808
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone;2,2,2-trifluoroacetic acid
CID 127023809
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
CID 127023810
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
CID 127023859
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
CID 127023975
(3,3-difluorocyclobutyl)-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)methanone
CID 131690662

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 127022096) is (3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2C[C@H]3CCN(CC4CC4)C[C@H]3C2)cn1.
What is the InChIKey of (3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is RDMARMMSBAURFF-DFQHDRSWSA-N. The full InChI is InChI=1S/C15H22N4.C2HF3O2/c1-2-12(1)8-18-6-3-13-10-19(11-14(13)9-18)15-7-16-4-5-17-15;3-2(4,5)1(6)7/h4-5,7,12-14H,1-3,6,8-11H2;(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of (3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
(3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 372.39 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).