(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)

C21H29F6N5O4 — CID 127022178

IUPAC(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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2C[C@H]3CCN(CCN4CCCC4)C[C@H]3C2)cn1
InChIInChI=1S/C17H27N5.2C2HF3O2/c1-2-7-20(6-1)9-10-21-8-3-15-13-22(14-16(15)12-21)17-11-18-4-5-19-17;2*3-2(4,5)1(6)7/h4-5,11,15-16H,1-3,6-10,12-14H2;2*(H,6,7)/t15-,16+;;/m1../s1
InChIKeyHAECDOBTUXWLFI-AFMFUHLNSA-N
MW529.48 g/mol
LogP2.60
Rot. Bonds4

About (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)

(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) (PubChem CID 127022178) has the molecular formula C21H29F6N5O4 and a molecular weight of 529.48 g/mol. Its IUPAC name is (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).

Molecular Properties

Compound Name(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)
PubChem CID127022178
Molecular FormulaC21H29F6N5O4
Molecular Weight529.48 g/mol
Exact Mass529.21
IUPAC Name(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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2C[C@H]3CCN(CCN4CCCC4)C[C@H]3C2)cn1
InChIInChI=1S/C17H27N5.2C2HF3O2/c1-2-7-20(6-1)9-10-21-8-3-15-13-22(14-16(15)12-21)17-11-18-4-5-19-17;2*3-2(4,5)1(6)7/h4-5,11,15-16H,1-3,6-10,12-14H2;2*(H,6,7)/t15-,16+;;/m1../s1
InChIKeyHAECDOBTUXWLFI-AFMFUHLNSA-N
XLogP2.60
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2C[C@H]3CCN(CCN4CCCC4)C[C@H]3C2)cn1.
What is the InChIKey of (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)?
The InChIKey is HAECDOBTUXWLFI-AFMFUHLNSA-N. The full InChI is InChI=1S/C17H27N5.2C2HF3O2/c1-2-7-20(6-1)9-10-21-8-3-15-13-22(14-16(15)12-21)17-11-18-4-5-19-17;2*3-2(4,5)1(6)7/h4-5,11,15-16H,1-3,6-10,12-14H2;2*(H,6,7)/t15-,16+;;/m1../s1.
What are the key properties of (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)?
(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) has a molecular weight of 529.48 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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) is sourced from PubChem (CID 127022178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).