2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid

C25H24FN3O3 — CID 67442753

IUPAC2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid
SMILESCN1c2ccc(C(=O)O)cc2CC(C)(C)C1c1ccc(F)c(NC(=O)c2ccccn2)c1
InChIInChI=1S/C25H24FN3O3/c1-25(2)14-17-12-16(24(31)32)8-10-21(17)29(3)22(25)15-7-9-18(26)20(13-15)28-23(30)19-6-4-5-11-27-19/h4-13,22H,14H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyXJRSLBVSSFIJGA-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.93
Rot. Bonds4

About 2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid

2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid (PubChem CID 67442753) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid
PubChem CID67442753
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid
SMILESCN1c2ccc(C(=O)O)cc2CC(C)(C)C1c1ccc(F)c(NC(=O)c2ccccn2)c1
InChIInChI=1S/C25H24FN3O3/c1-25(2)14-17-12-16(24(31)32)8-10-21(17)29(3)22(25)15-7-9-18(26)20(13-15)28-23(30)19-6-4-5-11-27-19/h4-13,22H,14H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyXJRSLBVSSFIJGA-UHFFFAOYSA-N
XLogP4.93
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.93
H-Bond Donors ≤ 52
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]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid?
The IUPAC name of 2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid (CID 67442753) is 2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid.
What is the SMILES notation for 2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid?
The canonical SMILES for 2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid is CN1c2ccc(C(=O)O)cc2CC(C)(C)C1c1ccc(F)c(NC(=O)c2ccccn2)c1.
What is the InChIKey of 2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid?
The InChIKey is XJRSLBVSSFIJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-25(2)14-17-12-16(24(31)32)8-10-21(17)29(3)22(25)15-7-9-18(26)20(13-15)28-23(30)19-6-4-5-11-27-19/h4-13,22H,14H2,1-3H3,(H,28,30)(H,31,32).
What are the key properties of 2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid?
2-[4-fluoro-3-(pyridine-2-carbonylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid has a molecular weight of 433.48 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 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]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid is sourced from PubChem (CID 67442753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).