[3-[[4-fluoro-3-(6-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate

C25H27F4N4O5+ — CID 68501657

IUPAC[3-[[4-fluoro-3-(6-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate
SMILESCc1c(C)c(=O)[nH][n+](OC(=O)C(F)(F)F)c1Cc1ccc(F)c(C(=O)N2CC(=O)N3C(C)CCCC3C2)c1
InChIInChI=1S/C25H26F4N4O5/c1-13-5-4-6-17-11-31(12-21(34)32(13)17)23(36)18-9-16(7-8-19(18)26)10-20-14(2)15(3)22(35)30-33(20)38-24(37)25(27,28)29/h7-9,13,17H,4-6,10-12H2,1-3H3/p+1
InChIKeyRAQQNFJDNSIVPE-UHFFFAOYSA-O
MW539.51 g/mol
LogP1.75
Rot. Bonds4

About [3-[[4-fluoro-3-(6-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate

[3-[[4-fluoro-3-(6-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate (PubChem CID 68501657) has the molecular formula C25H27F4N4O5+ and a molecular weight of 539.51 g/mol. Its IUPAC name is [3-[[4-fluoro-3-(6-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[[4-fluoro-3-(6-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate
PubChem CID68501657
Molecular FormulaC25H27F4N4O5+
Molecular Weight539.51 g/mol
Exact Mass539.19
IUPAC Name[3-[[4-fluoro-3-(6-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate
SMILESCc1c(C)c(=O)[nH][n+](OC(=O)C(F)(F)F)c1Cc1ccc(F)c(C(=O)N2CC(=O)N3C(C)CCCC3C2)c1
InChIInChI=1S/C25H26F4N4O5/c1-13-5-4-6-17-11-31(12-21(34)32(13)17)23(36)18-9-16(7-8-19(18)26)10-20-14(2)15(3)22(35)30-33(20)38-24(37)25(27,28)29/h7-9,13,17H,4-6,10-12H2,1-3H3/p+1
InChIKeyRAQQNFJDNSIVPE-UHFFFAOYSA-O
XLogP1.75
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.51
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [3-[[4-fluoro-3-(6-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-fluoro-3-(6-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[[4-fluoro-3-(6-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate (CID 68501657) is [3-[[4-fluoro-3-(6-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[[4-fluoro-3-(6-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[[4-fluoro-3-(6-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate is Cc1c(C)c(=O)[nH][n+](OC(=O)C(F)(F)F)c1Cc1ccc(F)c(C(=O)N2CC(=O)N3C(C)CCCC3C2)c1.
What is the InChIKey of [3-[[4-fluoro-3-(6-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is RAQQNFJDNSIVPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26F4N4O5/c1-13-5-4-6-17-11-31(12-21(34)32(13)17)23(36)18-9-16(7-8-19(18)26)10-20-14(2)15(3)22(35)30-33(20)38-24(37)25(27,28)29/h7-9,13,17H,4-6,10-12H2,1-3H3/p+1.
What are the key properties of [3-[[4-fluoro-3-(6-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate?
[3-[[4-fluoro-3-(6-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 539.51 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-fluoro-3-(6-methyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl)phenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68501657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).