1-(2,6-difluoro-4-methylphenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea

C26H20F3N5O2 — CID 144662150

IUPAC1-(2,6-difluoro-4-methylphenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea
SMILESCc1cc(F)c(NC(=O)Nc2ccc(-c3ccc(-c4ncc(C)[nH]4)c4c3CNC4=O)c(F)c2)c(F)c1
InChIInChI=1S/C26H20F3N5O2/c1-12-7-20(28)23(21(29)8-12)34-26(36)33-14-3-4-16(19(27)9-14)15-5-6-17(24-30-10-13(2)32-24)22-18(15)11-31-25(22)35/h3-10H,11H2,1-2H3,(H,30,32)(H,31,35)(H2,33,34,36)
InChIKeyQEEKXRGAMXANKO-UHFFFAOYSA-N
MW491.47 g/mol
LogP5.67
Rot. Bonds4

About 1-(2,6-difluoro-4-methylphenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea

1-(2,6-difluoro-4-methylphenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea (PubChem CID 144662150) has the molecular formula C26H20F3N5O2 and a molecular weight of 491.47 g/mol. Its IUPAC name is 1-(2,6-difluoro-4-methylphenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2,6-difluoro-4-methylphenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea
PubChem CID144662150
Molecular FormulaC26H20F3N5O2
Molecular Weight491.47 g/mol
Exact Mass491.16
IUPAC Name1-(2,6-difluoro-4-methylphenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea
SMILESCc1cc(F)c(NC(=O)Nc2ccc(-c3ccc(-c4ncc(C)[nH]4)c4c3CNC4=O)c(F)c2)c(F)c1
InChIInChI=1S/C26H20F3N5O2/c1-12-7-20(28)23(21(29)8-12)34-26(36)33-14-3-4-16(19(27)9-14)15-5-6-17(24-30-10-13(2)32-24)22-18(15)11-31-25(22)35/h3-10H,11H2,1-2H3,(H,30,32)(H,31,35)(H2,33,34,36)
InChIKeyQEEKXRGAMXANKO-UHFFFAOYSA-N
XLogP5.67
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 1-(2,6-difluoro-4-methylphenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-4-methylphenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea?
The IUPAC name of 1-(2,6-difluoro-4-methylphenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea (CID 144662150) is 1-(2,6-difluoro-4-methylphenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea.
What is the SMILES notation for 1-(2,6-difluoro-4-methylphenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea?
The canonical SMILES for 1-(2,6-difluoro-4-methylphenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea is Cc1cc(F)c(NC(=O)Nc2ccc(-c3ccc(-c4ncc(C)[nH]4)c4c3CNC4=O)c(F)c2)c(F)c1.
What is the InChIKey of 1-(2,6-difluoro-4-methylphenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea?
The InChIKey is QEEKXRGAMXANKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2/c1-12-7-20(28)23(21(29)8-12)34-26(36)33-14-3-4-16(19(27)9-14)15-5-6-17(24-30-10-13(2)32-24)22-18(15)11-31-25(22)35/h3-10H,11H2,1-2H3,(H,30,32)(H,31,35)(H2,33,34,36).
What are the key properties of 1-(2,6-difluoro-4-methylphenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea?
1-(2,6-difluoro-4-methylphenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea has a molecular weight of 491.47 g/mol, XLogP of 5.67, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-4-methylphenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea is sourced from PubChem (CID 144662150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).