[(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C22H29F6N5O6 — CID 127021320

IUPAC[(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C[C@H]2OC[C@@H]3CCN(C(=O)c4cnccn4)C[C@@H]32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.2C2HF3O2/c1-21-6-8-22(9-7-21)12-17-15-11-23(5-2-14(15)13-25-17)18(24)16-10-19-3-4-20-16;2*3-2(4,5)1(6)7/h3-4,10,14-15,17H,2,5-9,11-13H2,1H3;2*(H,6,7)/t14-,15-,17+;;/m0../s1
InChIKeyKYGOLXDDMDFXBY-QGHPEMKXSA-N
MW573.49 g/mol
LogP1.47
Rot. Bonds3

About [(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021320) has the molecular formula C22H29F6N5O6 and a molecular weight of 573.49 g/mol. Its IUPAC name is [(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021320
Molecular FormulaC22H29F6N5O6
Molecular Weight573.49 g/mol
Exact Mass573.20
IUPAC Name[(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C[C@H]2OC[C@@H]3CCN(C(=O)c4cnccn4)C[C@@H]32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.2C2HF3O2/c1-21-6-8-22(9-7-21)12-17-15-11-23(5-2-14(15)13-25-17)18(24)16-10-19-3-4-20-16;2*3-2(4,5)1(6)7/h3-4,10,14-15,17H,2,5-9,11-13H2,1H3;2*(H,6,7)/t14-,15-,17+;;/m0../s1
InChIKeyKYGOLXDDMDFXBY-QGHPEMKXSA-N
XLogP1.47
TPSA136.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.49
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 127021320) is [(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CN1CCN(C[C@H]2OC[C@@H]3CCN(C(=O)c4cnccn4)C[C@@H]32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KYGOLXDDMDFXBY-QGHPEMKXSA-N. The full InChI is InChI=1S/C18H27N5O2.2C2HF3O2/c1-21-6-8-22(9-7-21)12-17-15-11-23(5-2-14(15)13-25-17)18(24)16-10-19-3-4-20-16;2*3-2(4,5)1(6)7/h3-4,10,14-15,17H,2,5-9,11-13H2,1H3;2*(H,6,7)/t14-,15-,17+;;/m0../s1.
What are the key properties of [(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
[(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.49 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).