4-[[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]carbamoylamino]benzoic acid

C26H20FN5O4 — CID 66981346

IUPAC4-[[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]carbamoylamino]benzoic acid
SMILESCc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4ccc(C(=O)O)cc4)cc3F)c3c2C(=O)NC3)[nH]1
InChIInChI=1S/C26H20FN5O4/c1-13-11-28-23(30-13)19-9-8-17(20-12-29-24(33)22(19)20)18-7-6-16(10-21(18)27)32-26(36)31-15-4-2-14(3-5-15)25(34)35/h2-11H,12H2,1H3,(H,28,30)(H,29,33)(H,34,35)(H2,31,32,36)
InChIKeyJISBLEDPYSKZQY-UHFFFAOYSA-N
MW485.48 g/mol
LogP4.78
Rot. Bonds5

About 4-[[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]carbamoylamino]benzoic acid

4-[[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]carbamoylamino]benzoic acid (PubChem CID 66981346) has the molecular formula C26H20FN5O4 and a molecular weight of 485.48 g/mol. Its IUPAC name is 4-[[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]carbamoylamino]benzoic acid
PubChem CID66981346
Molecular FormulaC26H20FN5O4
Molecular Weight485.48 g/mol
Exact Mass485.15
IUPAC Name4-[[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]carbamoylamino]benzoic acid
SMILESCc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4ccc(C(=O)O)cc4)cc3F)c3c2C(=O)NC3)[nH]1
InChIInChI=1S/C26H20FN5O4/c1-13-11-28-23(30-13)19-9-8-17(20-12-29-24(33)22(19)20)18-7-6-16(10-21(18)27)32-26(36)31-15-4-2-14(3-5-15)25(34)35/h2-11H,12H2,1H3,(H,28,30)(H,29,33)(H,34,35)(H2,31,32,36)
InChIKeyJISBLEDPYSKZQY-UHFFFAOYSA-N
XLogP4.78
TPSA136.21 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 54.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]carbamoylamino]benzoic acid (CID 66981346) is 4-[[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]carbamoylamino]benzoic acid is Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4ccc(C(=O)O)cc4)cc3F)c3c2C(=O)NC3)[nH]1.
What is the InChIKey of 4-[[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]carbamoylamino]benzoic acid?
The InChIKey is JISBLEDPYSKZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O4/c1-13-11-28-23(30-13)19-9-8-17(20-12-29-24(33)22(19)20)18-7-6-16(10-21(18)27)32-26(36)31-15-4-2-14(3-5-15)25(34)35/h2-11H,12H2,1H3,(H,28,30)(H,29,33)(H,34,35)(H2,31,32,36).
What are the key properties of 4-[[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]carbamoylamino]benzoic acid?
4-[[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]carbamoylamino]benzoic acid has a molecular weight of 485.48 g/mol, XLogP of 4.78, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 66981346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).