6-[3-[4-fluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid

C24H23F2N3O4 — CID 67490438

IUPAC6-[3-[4-fluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid
SMILESO=C(CCC1C2=C(C(=O)N1CC1C=CC(F)=CC1)C(F)CC=C2)Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C24H23F2N3O4/c25-16-7-4-14(5-8-16)13-29-19(17-2-1-3-18(26)22(17)23(29)31)9-11-21(30)28-20-10-6-15(12-27-20)24(32)33/h1-2,4,6-8,10,12,14,18-19H,3,5,9,11,13H2,(H,32,33)(H,27,28,30)
InChIKeyHCGFWXNNPIGJDB-UHFFFAOYSA-N
MW455.46 g/mol
LogP3.73
Rot. Bonds7

About 6-[3-[4-fluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid

6-[3-[4-fluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid (PubChem CID 67490438) has the molecular formula C24H23F2N3O4 and a molecular weight of 455.46 g/mol. Its IUPAC name is 6-[3-[4-fluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[4-fluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid
PubChem CID67490438
Molecular FormulaC24H23F2N3O4
Molecular Weight455.46 g/mol
Exact Mass455.17
IUPAC Name6-[3-[4-fluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid
SMILESO=C(CCC1C2=C(C(=O)N1CC1C=CC(F)=CC1)C(F)CC=C2)Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C24H23F2N3O4/c25-16-7-4-14(5-8-16)13-29-19(17-2-1-3-18(26)22(17)23(29)31)9-11-21(30)28-20-10-6-15(12-27-20)24(32)33/h1-2,4,6-8,10,12,14,18-19H,3,5,9,11,13H2,(H,32,33)(H,27,28,30)
InChIKeyHCGFWXNNPIGJDB-UHFFFAOYSA-N
XLogP3.73
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[3-[4-fluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid with MolForge

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Related Compounds

Niflumic Acid
CID 4488
6-[(Propan-2-yl)amino]pyridine-3-carboxylic acid
CID 28400003
6-(Cyclopropylamino)pyridine-3-carboxylic acid
CID 28400038
2-(Benzylamino)nicotinic acid
CID 214596
6-(Acetylamino)nicotinic acid
CID 419744
6-(Phenylamino)nicotinic acid
CID 2771812
6-(Methylamino)pyridine-3-carboxylic acid
CID 22271415
6-(Cyclopentylamino)nicotinic acid
CID 1447952
6-(Ethylamino)pyridine-3-carboxylic acid
CID 11744994
6-(Prop-2-enylamino)pyridine-3-carboxylic acid
CID 28399894
6-(Propylamino)nicotinic acid
CID 28399946
6-(Butylamino)pyridine-3-carboxylic acid
CID 28400380

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-fluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-[4-fluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid (CID 67490438) is 6-[3-[4-fluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[4-fluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-[4-fluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid is O=C(CCC1C2=C(C(=O)N1CC1C=CC(F)=CC1)C(F)CC=C2)Nc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[3-[4-fluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid?
The InChIKey is HCGFWXNNPIGJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O4/c25-16-7-4-14(5-8-16)13-29-19(17-2-1-3-18(26)22(17)23(29)31)9-11-21(30)28-20-10-6-15(12-27-20)24(32)33/h1-2,4,6-8,10,12,14,18-19H,3,5,9,11,13H2,(H,32,33)(H,27,28,30).
What are the key properties of 6-[3-[4-fluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid?
6-[3-[4-fluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid has a molecular weight of 455.46 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-fluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 67490438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).