2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ylium-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate

C53H64F3N12O5S+ — CID 157336202

IUPAC2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ylium-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate
SMILESCCN1CCN(c2ccc(-c3cc4c(N5CCN6C(=O)CCC6C5)ccnn4c3)cc2)CC1.CCN1CCN(c2ccc(-c3cc4c(OS(=O)(=O)C(F)(F)F)ccnn4c3)cc2)CC1.O=C1[CH+]CC2CNCCN12
InChIInChI=1S/C26H32N6O.C20H21F3N4O3S.C7H11N2O/c1-2-28-11-13-29(14-12-28)22-5-3-20(4-6-22)21-17-25-24(9-10-27-32(25)18-21)30-15-16-31-23(19-30)7-8-26(31)33;1-2-25-9-11-26(12-10-25)17-5-3-15(4-6-17)16-13-18-19(7-8-24-27(18)14-16)30-31(28,29)20(21,22)23;10-7-2-1-6-5-8-3-4-9(6)7/h3-6,9-10,17-18,23H,2,7-8,11-16,19H2,1H3;3-8,13-14H,2,9-12H2,1H3;2,6,8H,1,3-5H2/q;;+1
InChIKeyBFWCLMLLIGMDBM-UHFFFAOYSA-N
MW1038.23 g/mol
LogP5.72
Rot. Bonds9

About 2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ylium-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate

2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ylium-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate (PubChem CID 157336202) has the molecular formula C53H64F3N12O5S+ and a molecular weight of 1038.23 g/mol. Its IUPAC name is 2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ylium-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ylium-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate
PubChem CID157336202
Molecular FormulaC53H64F3N12O5S+
Molecular Weight1038.23 g/mol
Exact Mass1037.48
IUPAC Name2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ylium-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate
SMILESCCN1CCN(c2ccc(-c3cc4c(N5CCN6C(=O)CCC6C5)ccnn4c3)cc2)CC1.CCN1CCN(c2ccc(-c3cc4c(OS(=O)(=O)C(F)(F)F)ccnn4c3)cc2)CC1.O=C1[CH+]CC2CNCCN12
InChIInChI=1S/C26H32N6O.C20H21F3N4O3S.C7H11N2O/c1-2-28-11-13-29(14-12-28)22-5-3-20(4-6-22)21-17-25-24(9-10-27-32(25)18-21)30-15-16-31-23(19-30)7-8-26(31)33;1-2-25-9-11-26(12-10-25)17-5-3-15(4-6-17)16-13-18-19(7-8-24-27(18)14-16)30-31(28,29)20(21,22)23;10-7-2-1-6-5-8-3-4-9(6)7/h3-6,9-10,17-18,23H,2,7-8,11-16,19H2,1H3;3-8,13-14H,2,9-12H2,1H3;2,6,8H,1,3-5H2/q;;+1
InChIKeyBFWCLMLLIGMDBM-UHFFFAOYSA-N
XLogP5.72
TPSA146.82 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.23
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ylium-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate
CID 159885954
4-[3-(Difluoromethyl)piperazin-1-yl]-6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazine;2-(difluoromethyl)piperidine;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate
CID 162029281
(4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one
CID 159124124
(4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]oxyethyl]pyrrolidin-2-one
CID 159312166
(4R)-4-[(1R)-1-[6-[4-(4-acetylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 159697705
(4R)-4-[(1R)-1-[6-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(5-piperazin-1-yl-2-pyridinyl)pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 159933653
(4R)-4-[(1R)-1-[6-[3-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-methylpyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(3-methoxy-4-piperazin-1-ylphenyl)-3-methylpyrazolo[1,5-a]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 162007686

Frequently Asked Questions

What is the IUPAC name of 2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ylium-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate?
The IUPAC name of 2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ylium-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate (CID 157336202) is 2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ylium-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for 2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ylium-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for 2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ylium-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate is CCN1CCN(c2ccc(-c3cc4c(N5CCN6C(=O)CCC6C5)ccnn4c3)cc2)CC1.CCN1CCN(c2ccc(-c3cc4c(OS(=O)(=O)C(F)(F)F)ccnn4c3)cc2)CC1.O=C1[CH+]CC2CNCCN12.
What is the InChIKey of 2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ylium-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate?
The InChIKey is BFWCLMLLIGMDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O.C20H21F3N4O3S.C7H11N2O/c1-2-28-11-13-29(14-12-28)22-5-3-20(4-6-22)21-17-25-24(9-10-27-32(25)18-21)30-15-16-31-23(19-30)7-8-26(31)33;1-2-25-9-11-26(12-10-25)17-5-3-15(4-6-17)16-13-18-19(7-8-24-27(18)14-16)30-31(28,29)20(21,22)23;10-7-2-1-6-5-8-3-4-9(6)7/h3-6,9-10,17-18,23H,2,7-8,11-16,19H2,1H3;3-8,13-14H,2,9-12H2,1H3;2,6,8H,1,3-5H2/q;;+1.
What are the key properties of 2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ylium-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate?
2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ylium-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate has a molecular weight of 1038.23 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ylium-6-one;2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[6-[4-(4-ethylpiperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 157336202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).