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

C16H21F3N4O3 — CID 127023070

IUPAC1-[(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
SMILESCCC(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O.C2HF3O2/c1-2-14(19)18-8-11-3-6-17(9-12(11)10-18)13-7-15-4-5-16-13;3-2(4,5)1(6)7/h4-5,7,11-12H,2-3,6,8-10H2,1H3;(H,6,7)/t11-,12+;/m0./s1
InChIKeyTTWCISWVBIZSBP-ZVWHLABXSA-N
MW374.36 g/mol
LogP1.80
Rot. Bonds2

About 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

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 (PubChem CID 127023070) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID127023070
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Name1-[(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
SMILESCCC(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O.C2HF3O2/c1-2-14(19)18-8-11-3-6-17(9-12(11)10-18)13-7-15-4-5-16-13;3-2(4,5)1(6)7/h4-5,7,11-12H,2-3,6,8-10H2,1H3;(H,6,7)/t11-,12+;/m0./s1
InChIKeyTTWCISWVBIZSBP-ZVWHLABXSA-N
XLogP1.80
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is TTWCISWVBIZSBP-ZVWHLABXSA-N. The full InChI is InChI=1S/C14H20N4O.C2HF3O2/c1-2-14(19)18-8-11-3-6-17(9-12(11)10-18)13-7-15-4-5-16-13;3-2(4,5)1(6)7/h4-5,7,11-12H,2-3,6,8-10H2,1H3;(H,6,7)/t11-,12+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 374.36 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 127023070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).