5,8-difluoro-1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C22H13F3N2O3 — CID 24967064

IUPAC5,8-difluoro-1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3cccnc3)cc2F)c2c(F)ccc(F)c2c1=O
InChIInChI=1S/C22H13F3N2O3/c23-16-5-6-17(24)20-19(16)21(28)15(22(29)30)11-27(20)10-14-4-3-12(8-18(14)25)13-2-1-7-26-9-13/h1-9,11H,10H2,(H,29,30)
InChIKeyJNVRJRJADXVNKM-UHFFFAOYSA-N
MW410.35 g/mol
LogP4.23
Rot. Bonds4

About 5,8-difluoro-1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid

5,8-difluoro-1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 24967064) has the molecular formula C22H13F3N2O3 and a molecular weight of 410.35 g/mol. Its IUPAC name is 5,8-difluoro-1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5,8-difluoro-1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID24967064
Molecular FormulaC22H13F3N2O3
Molecular Weight410.35 g/mol
Exact Mass410.09
IUPAC Name5,8-difluoro-1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3cccnc3)cc2F)c2c(F)ccc(F)c2c1=O
InChIInChI=1S/C22H13F3N2O3/c23-16-5-6-17(24)20-19(16)21(28)15(22(29)30)11-27(20)10-14-4-3-12(8-18(14)25)13-2-1-7-26-9-13/h1-9,11H,10H2,(H,29,30)
InChIKeyJNVRJRJADXVNKM-UHFFFAOYSA-N
XLogP4.23
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluoro-5-pyridin-3-ylphenyl)acetic acid
CID 46315790
N-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]ethanamine
CID 54911873
8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46225417
2-fluoro-5-pyridin-3-ylbenzoyl chloride
CID 46315592
4,7-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]indole-3-carboxamide
CID 122413548
8-fluoro-4-oxo-1-[(E)-3-pyridin-3-ylprop-2-enyl]quinoline-3-carboxylic acid
CID 54586510
1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 24968496
N-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]cyclopropanamine
CID 54911922
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-pyridin-3-ylindole-3-carboxamide
CID 71656354
methyl 2-fluoro-4-pyridin-3-ylbenzoate
CID 46317431
3-[[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyridine-4-carboxylic acid
CID 147835566
1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143941862

Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5,8-difluoro-1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 24967064) is 5,8-difluoro-1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5,8-difluoro-1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5,8-difluoro-1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(-c3cccnc3)cc2F)c2c(F)ccc(F)c2c1=O.
What is the InChIKey of 5,8-difluoro-1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is JNVRJRJADXVNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N2O3/c23-16-5-6-17(24)20-19(16)21(28)15(22(29)30)11-27(20)10-14-4-3-12(8-18(14)25)13-2-1-7-26-9-13/h1-9,11H,10H2,(H,29,30).
What are the key properties of 5,8-difluoro-1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
5,8-difluoro-1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 410.35 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24967064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).