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

C25H17ClF3N5O2 — CID 118480805

IUPAC1-(3-chloro-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)ccc(Cl)c4F)cc3F)c3c2C(=O)NC3)[nH]1
InChIInChI=1S/C25H17ClF3N5O2/c1-11-9-30-23(32-11)15-5-4-13(16-10-31-24(35)20(15)16)14-3-2-12(8-19(14)28)33-25(36)34-22-18(27)7-6-17(26)21(22)29/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)
InChIKeyNFOQPZWNHWIPMK-UHFFFAOYSA-N
MW511.89 g/mol
LogP6.01
Rot. Bonds4

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

1-(3-chloro-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 118480805) has the molecular formula C25H17ClF3N5O2 and a molecular weight of 511.89 g/mol. Its IUPAC name is 1-(3-chloro-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-(3-chloro-2,6-difluorophenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea
PubChem CID118480805
Molecular FormulaC25H17ClF3N5O2
Molecular Weight511.89 g/mol
Exact Mass511.10
IUPAC Name1-(3-chloro-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)ccc(Cl)c4F)cc3F)c3c2C(=O)NC3)[nH]1
InChIInChI=1S/C25H17ClF3N5O2/c1-11-9-30-23(32-11)15-5-4-13(16-10-31-24(35)20(15)16)14-3-2-12(8-19(14)28)33-25(36)34-22-18(27)7-6-17(26)21(22)29/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)
InChIKeyNFOQPZWNHWIPMK-UHFFFAOYSA-N
XLogP6.01
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.89
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-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-(3-chloro-2,6-difluorophenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea (CID 118480805) is 1-(3-chloro-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-(3-chloro-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-(3-chloro-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)ccc(Cl)c4F)cc3F)c3c2C(=O)NC3)[nH]1.
What is the InChIKey of 1-(3-chloro-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 NFOQPZWNHWIPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N5O2/c1-11-9-30-23(32-11)15-5-4-13(16-10-31-24(35)20(15)16)14-3-2-12(8-19(14)28)33-25(36)34-22-18(27)7-6-17(26)21(22)29/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36).
What are the key properties of 1-(3-chloro-2,6-difluorophenyl)-3-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea?
1-(3-chloro-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 511.89 g/mol, XLogP of 6.01, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-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 118480805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).