2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid

C24H22FN3O3 — CID 67441420

IUPAC2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccc(F)c(NC(=O)c2ccccn2)c1
InChIInChI=1S/C24H22FN3O3/c1-24(2)13-16-11-15(23(30)31)7-9-18(16)27-21(24)14-6-8-17(25)20(12-14)28-22(29)19-5-3-4-10-26-19/h3-12,21,27H,13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyICFHIENRAZCGGR-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.91
Rot. Bonds4

About 2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid

2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (PubChem CID 67441420) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
PubChem CID67441420
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccc(F)c(NC(=O)c2ccccn2)c1
InChIInChI=1S/C24H22FN3O3/c1-24(2)13-16-11-15(23(30)31)7-9-18(16)27-21(24)14-6-8-17(25)20(12-14)28-22(29)19-5-3-4-10-26-19/h3-12,21,27H,13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyICFHIENRAZCGGR-UHFFFAOYSA-N
XLogP4.91
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The IUPAC name of 2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (CID 67441420) is 2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is CC1(C)Cc2cc(C(=O)O)ccc2NC1c1ccc(F)c(NC(=O)c2ccccn2)c1.
What is the InChIKey of 2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The InChIKey is ICFHIENRAZCGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3/c1-24(2)13-16-11-15(23(30)31)7-9-18(16)27-21(24)14-6-8-17(25)20(12-14)28-22(29)19-5-3-4-10-26-19/h3-12,21,27H,13H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid has a molecular weight of 419.46 g/mol, XLogP of 4.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 67441420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).