9-ethyl-14-fluoro-19,19-dimethyl-10-[2-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-9-propyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene

C37H38F4N4+2 — CID 123399669

IUPAC9-ethyl-14-fluoro-19,19-dimethyl-10-[2-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-9-propyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
SMILESCCCC1(CC)C(CCn2nc(C(F)(F)F)cc2-c2cccc[n+]2C)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]21)C3(C)C
InChIInChI=1S/C37H38F4N4/c1-6-18-36(7-2)25(17-21-45-29(22-30(42-45)37(39,40)41)28-13-8-9-19-43(28)5)24-14-15-27(38)33-32(24)34-31-23(16-20-44(34)36)11-10-12-26(31)35(33,3)4/h8-16,19-20,22,25H,6-7,17-18,21H2,1-5H3/q+2
InChIKeyFUOHBQCPCHERAV-UHFFFAOYSA-N
MW614.73 g/mol
LogP8.37
Rot. Bonds7

About 9-ethyl-14-fluoro-19,19-dimethyl-10-[2-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-9-propyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene

9-ethyl-14-fluoro-19,19-dimethyl-10-[2-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-9-propyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene (PubChem CID 123399669) has the molecular formula C37H38F4N4+2 and a molecular weight of 614.73 g/mol. Its IUPAC name is 9-ethyl-14-fluoro-19,19-dimethyl-10-[2-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-9-propyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene.

Molecular Properties

Compound Name9-ethyl-14-fluoro-19,19-dimethyl-10-[2-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-9-propyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
PubChem CID123399669
Molecular FormulaC37H38F4N4+2
Molecular Weight614.73 g/mol
Exact Mass614.30
IUPAC Name9-ethyl-14-fluoro-19,19-dimethyl-10-[2-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-9-propyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
SMILESCCCC1(CC)C(CCn2nc(C(F)(F)F)cc2-c2cccc[n+]2C)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]21)C3(C)C
InChIInChI=1S/C37H38F4N4/c1-6-18-36(7-2)25(17-21-45-29(22-30(42-45)37(39,40)41)28-13-8-9-19-43(28)5)24-14-15-27(38)33-32(24)34-31-23(16-20-44(34)36)11-10-12-26(31)35(33,3)4/h8-16,19-20,22,25H,6-7,17-18,21H2,1-5H3/q+2
InChIKeyFUOHBQCPCHERAV-UHFFFAOYSA-N
XLogP8.37
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-ethyl-14-fluoro-19,19-dimethyl-10-[2-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-9-propyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene with MolForge

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Related Compounds

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US20230339900, Example 107
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5-(1-Ethyl-5-pyridazin-3-ylpyrazol-3-yl)isoquinoline
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US20250115583, Example 179
CID 168960804
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6-[3-(4-fluorophenyl)-1-trityl-1H-4-pyrazolyl]-4-(2-pyridyl)quinoline
CID 22031991

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-14-fluoro-19,19-dimethyl-10-[2-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-9-propyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
The IUPAC name of 9-ethyl-14-fluoro-19,19-dimethyl-10-[2-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-9-propyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene (CID 123399669) is 9-ethyl-14-fluoro-19,19-dimethyl-10-[2-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-9-propyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene.
What is the SMILES notation for 9-ethyl-14-fluoro-19,19-dimethyl-10-[2-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-9-propyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
The canonical SMILES for 9-ethyl-14-fluoro-19,19-dimethyl-10-[2-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-9-propyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene is CCCC1(CC)C(CCn2nc(C(F)(F)F)cc2-c2cccc[n+]2C)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]21)C3(C)C.
What is the InChIKey of 9-ethyl-14-fluoro-19,19-dimethyl-10-[2-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-9-propyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
The InChIKey is FUOHBQCPCHERAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F4N4/c1-6-18-36(7-2)25(17-21-45-29(22-30(42-45)37(39,40)41)28-13-8-9-19-43(28)5)24-14-15-27(38)33-32(24)34-31-23(16-20-44(34)36)11-10-12-26(31)35(33,3)4/h8-16,19-20,22,25H,6-7,17-18,21H2,1-5H3/q+2.
What are the key properties of 9-ethyl-14-fluoro-19,19-dimethyl-10-[2-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-9-propyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
9-ethyl-14-fluoro-19,19-dimethyl-10-[2-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-9-propyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene has a molecular weight of 614.73 g/mol, XLogP of 8.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-14-fluoro-19,19-dimethyl-10-[2-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-9-propyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene is sourced from PubChem (CID 123399669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).