6-[3-[4,7-difluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid

C24H22F3N3O4 — CID 67490441

IUPAC6-[3-[4,7-difluoro-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=C2F)Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C24H22F3N3O4/c25-15-4-1-13(2-5-15)12-30-18(21-16(26)6-7-17(27)22(21)23(30)32)8-10-20(31)29-19-9-3-14(11-28-19)24(33)34/h1,3-6,9,11,13,17-18H,2,7-8,10,12H2,(H,33,34)(H,28,29,31)
InChIKeyCASLIWBOKFKASL-UHFFFAOYSA-N
MW473.45 g/mol
LogP4.03
Rot. Bonds7

About 6-[3-[4,7-difluoro-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-[4,7-difluoro-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 67490441) has the molecular formula C24H22F3N3O4 and a molecular weight of 473.45 g/mol. Its IUPAC name is 6-[3-[4,7-difluoro-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-[4,7-difluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid
PubChem CID67490441
Molecular FormulaC24H22F3N3O4
Molecular Weight473.45 g/mol
Exact Mass473.16
IUPAC Name6-[3-[4,7-difluoro-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=C2F)Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C24H22F3N3O4/c25-15-4-1-13(2-5-15)12-30-18(21-16(26)6-7-17(27)22(21)23(30)32)8-10-20(31)29-19-9-3-14(11-28-19)24(33)34/h1,3-6,9,11,13,17-18H,2,7-8,10,12H2,(H,33,34)(H,28,29,31)
InChIKeyCASLIWBOKFKASL-UHFFFAOYSA-N
XLogP4.03
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[3-[4,7-difluoro-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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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4,7-difluoro-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-[4,7-difluoro-2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-oxo-4,5-dihydro-1H-isoindol-1-yl]propanoylamino]pyridine-3-carboxylic acid (CID 67490441) is 6-[3-[4,7-difluoro-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-[4,7-difluoro-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-[4,7-difluoro-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=C2F)Nc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[3-[4,7-difluoro-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 CASLIWBOKFKASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O4/c25-15-4-1-13(2-5-15)12-30-18(21-16(26)6-7-17(27)22(21)23(30)32)8-10-20(31)29-19-9-3-14(11-28-19)24(33)34/h1,3-6,9,11,13,17-18H,2,7-8,10,12H2,(H,33,34)(H,28,29,31).
What are the key properties of 6-[3-[4,7-difluoro-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-[4,7-difluoro-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 473.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4,7-difluoro-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 67490441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).