5,8-difluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid

C20H14F2N4O3 — CID 46225112

IUPAC5,8-difluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)ccc(F)c43)nc2)cn1
InChIInChI=1S/C20H14F2N4O3/c1-25-8-12(7-24-25)11-2-3-13(23-6-11)9-26-10-14(20(28)29)19(27)17-15(21)4-5-16(22)18(17)26/h2-8,10H,9H2,1H3,(H,28,29)
InChIKeyGOWWHZBOQWHEFS-UHFFFAOYSA-N
MW396.35 g/mol
LogP2.82
Rot. Bonds4

About 5,8-difluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid

5,8-difluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 46225112) has the molecular formula C20H14F2N4O3 and a molecular weight of 396.35 g/mol. Its IUPAC name is 5,8-difluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5,8-difluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID46225112
Molecular FormulaC20H14F2N4O3
Molecular Weight396.35 g/mol
Exact Mass396.10
IUPAC Name5,8-difluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)ccc(F)c43)nc2)cn1
InChIInChI=1S/C20H14F2N4O3/c1-25-8-12(7-24-25)11-2-3-13(23-6-11)9-26-10-14(20(28)29)19(27)17-15(21)4-5-16(22)18(17)26/h2-8,10H,9H2,1H3,(H,28,29)
InChIKeyGOWWHZBOQWHEFS-UHFFFAOYSA-N
XLogP2.82
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5,8-difluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 46225112) is 5,8-difluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5,8-difluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5,8-difluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid is Cn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)ccc(F)c43)nc2)cn1.
What is the InChIKey of 5,8-difluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is GOWWHZBOQWHEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O3/c1-25-8-12(7-24-25)11-2-3-13(23-6-11)9-26-10-14(20(28)29)19(27)17-15(21)4-5-16(22)18(17)26/h2-8,10H,9H2,1H3,(H,28,29).
What are the key properties of 5,8-difluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
5,8-difluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 396.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46225112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).