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

C25H18F3N5O2 — CID 118480845

IUPAC1-(2,6-difluorophenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea
SMILESCc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4c(F)cccc4F)cc3F)c3c2C(=O)NC3)[nH]1
InChIInChI=1S/C25H18F3N5O2/c1-12-10-29-23(31-12)16-8-7-14(17-11-30-24(34)21(16)17)15-6-5-13(9-20(15)28)32-25(35)33-22-18(26)3-2-4-19(22)27/h2-10H,11H2,1H3,(H,29,31)(H,30,34)(H2,32,33,35)
InChIKeyGHHTXCNBQFAOQJ-UHFFFAOYSA-N
MW477.45 g/mol
LogP5.36
Rot. Bonds4

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

1-(2,6-difluorophenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea (PubChem CID 118480845) has the molecular formula C25H18F3N5O2 and a molecular weight of 477.45 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-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-difluorophenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea
PubChem CID118480845
Molecular FormulaC25H18F3N5O2
Molecular Weight477.45 g/mol
Exact Mass477.14
IUPAC Name1-(2,6-difluorophenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea
SMILESCc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4c(F)cccc4F)cc3F)c3c2C(=O)NC3)[nH]1
InChIInChI=1S/C25H18F3N5O2/c1-12-10-29-23(31-12)16-8-7-14(17-11-30-24(34)21(16)17)15-6-5-13(9-20(15)28)32-25(35)33-22-18(26)3-2-4-19(22)27/h2-10H,11H2,1H3,(H,29,31)(H,30,34)(H2,32,33,35)
InChIKeyGHHTXCNBQFAOQJ-UHFFFAOYSA-N
XLogP5.36
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-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-difluorophenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea (CID 118480845) is 1-(2,6-difluorophenyl)-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-difluorophenyl)-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-difluorophenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea is Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4c(F)cccc4F)cc3F)c3c2C(=O)NC3)[nH]1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea?
The InChIKey is GHHTXCNBQFAOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O2/c1-12-10-29-23(31-12)16-8-7-14(17-11-30-24(34)21(16)17)15-6-5-13(9-20(15)28)32-25(35)33-22-18(26)3-2-4-19(22)27/h2-10H,11H2,1H3,(H,29,31)(H,30,34)(H2,32,33,35).
What are the key properties of 1-(2,6-difluorophenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea?
1-(2,6-difluorophenyl)-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 477.45 g/mol, XLogP of 5.36, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-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 118480845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).