1-(4-fluorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide;methanesulfonic acid;hydrate

C22H20FN3O6S — CID 88616639

IUPAC1-(4-fluorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide;methanesulfonic acid;hydrate
SMILESCS(=O)(=O)O.NC(=O)c1cn(-c2ccc(F)cc2)c2cc(-c3ccncc3)ccc2c1=O.O
InChIInChI=1S/C21H14FN3O2.CH4O3S.H2O/c22-15-2-4-16(5-3-15)25-12-18(21(23)27)20(26)17-6-1-14(11-19(17)25)13-7-9-24-10-8-13;1-5(2,3)4;/h1-12H,(H2,23,27);1H3,(H,2,3,4);1H2
InChIKeyPGXQBDQTFHXWRQ-UHFFFAOYSA-N
MW473.48 g/mol
LogP1.97
Rot. Bonds3

About 1-(4-fluorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide;methanesulfonic acid;hydrate

1-(4-fluorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide;methanesulfonic acid;hydrate (PubChem CID 88616639) has the molecular formula C22H20FN3O6S and a molecular weight of 473.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide;methanesulfonic acid;hydrate.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide;methanesulfonic acid;hydrate
PubChem CID88616639
Molecular FormulaC22H20FN3O6S
Molecular Weight473.48 g/mol
Exact Mass473.11
IUPAC Name1-(4-fluorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide;methanesulfonic acid;hydrate
SMILESCS(=O)(=O)O.NC(=O)c1cn(-c2ccc(F)cc2)c2cc(-c3ccncc3)ccc2c1=O.O
InChIInChI=1S/C21H14FN3O2.CH4O3S.H2O/c22-15-2-4-16(5-3-15)25-12-18(21(23)27)20(26)17-6-1-14(11-19(17)25)13-7-9-24-10-8-13;1-5(2,3)4;/h1-12H,(H2,23,27);1H3,(H,2,3,4);1H2
InChIKeyPGXQBDQTFHXWRQ-UHFFFAOYSA-N
XLogP1.97
TPSA163.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide;methanesulfonic acid;hydrate?
The IUPAC name of 1-(4-fluorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide;methanesulfonic acid;hydrate (CID 88616639) is 1-(4-fluorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide;methanesulfonic acid;hydrate.
What is the SMILES notation for 1-(4-fluorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide;methanesulfonic acid;hydrate?
The canonical SMILES for 1-(4-fluorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide;methanesulfonic acid;hydrate is CS(=O)(=O)O.NC(=O)c1cn(-c2ccc(F)cc2)c2cc(-c3ccncc3)ccc2c1=O.O.
What is the InChIKey of 1-(4-fluorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide;methanesulfonic acid;hydrate?
The InChIKey is PGXQBDQTFHXWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O2.CH4O3S.H2O/c22-15-2-4-16(5-3-15)25-12-18(21(23)27)20(26)17-6-1-14(11-19(17)25)13-7-9-24-10-8-13;1-5(2,3)4;/h1-12H,(H2,23,27);1H3,(H,2,3,4);1H2.
What are the key properties of 1-(4-fluorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide;methanesulfonic acid;hydrate?
1-(4-fluorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide;methanesulfonic acid;hydrate has a molecular weight of 473.48 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide;methanesulfonic acid;hydrate is sourced from PubChem (CID 88616639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).