1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbonitrile

C22H13BrF2N4O3 — CID 90447500

IUPAC1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbonitrile
SMILESCc1nc(-c2cc(Br)ccc2-n2cc(C#N)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1
InChIInChI=1S/C22H13BrF2N4O3/c1-11-27-15(9-26)10-29(11)17-5-4-14(23)8-16(17)20-21(30-12(2)28-20)13-3-6-18-19(7-13)32-22(24,25)31-18/h3-8,10H,1-2H3
InChIKeyOAVKPYMBIUATHD-UHFFFAOYSA-N
MW499.27 g/mol
LogP5.77
Rot. Bonds3

About 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbonitrile

1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbonitrile (PubChem CID 90447500) has the molecular formula C22H13BrF2N4O3 and a molecular weight of 499.27 g/mol. Its IUPAC name is 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbonitrile
PubChem CID90447500
Molecular FormulaC22H13BrF2N4O3
Molecular Weight499.27 g/mol
Exact Mass498.01
IUPAC Name1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbonitrile
SMILESCc1nc(-c2cc(Br)ccc2-n2cc(C#N)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1
InChIInChI=1S/C22H13BrF2N4O3/c1-11-27-15(9-26)10-29(11)17-5-4-14(23)8-16(17)20-21(30-12(2)28-20)13-3-6-18-19(7-13)32-22(24,25)31-18/h3-8,10H,1-2H3
InChIKeyOAVKPYMBIUATHD-UHFFFAOYSA-N
XLogP5.77
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.27
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbonitrile?
The IUPAC name of 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbonitrile (CID 90447500) is 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbonitrile.
What is the SMILES notation for 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbonitrile?
The canonical SMILES for 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbonitrile is Cc1nc(-c2cc(Br)ccc2-n2cc(C#N)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1.
What is the InChIKey of 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbonitrile?
The InChIKey is OAVKPYMBIUATHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrF2N4O3/c1-11-27-15(9-26)10-29(11)17-5-4-14(23)8-16(17)20-21(30-12(2)28-20)13-3-6-18-19(7-13)32-22(24,25)31-18/h3-8,10H,1-2H3.
What are the key properties of 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbonitrile?
1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbonitrile has a molecular weight of 499.27 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carbonitrile is sourced from PubChem (CID 90447500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).