5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carbonitrile

C23H17F2N3O2 — CID 67115995

IUPAC5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carbonitrile
SMILESCc1noc(C)c1-c1c(-c2ccc(O)cc2)c(-c2ccc(F)c(F)c2)n(C)c1C#N
InChIInChI=1S/C23H17F2N3O2/c1-12-20(13(2)30-27-12)22-19(11-26)28(3)23(15-6-9-17(24)18(25)10-15)21(22)14-4-7-16(29)8-5-14/h4-10,29H,1-3H3
InChIKeyZVZDOQHYWFOAPQ-UHFFFAOYSA-N
MW405.40 g/mol
LogP5.49
Rot. Bonds3

About 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carbonitrile

5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carbonitrile (PubChem CID 67115995) has the molecular formula C23H17F2N3O2 and a molecular weight of 405.40 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carbonitrile
PubChem CID67115995
Molecular FormulaC23H17F2N3O2
Molecular Weight405.40 g/mol
Exact Mass405.13
IUPAC Name5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carbonitrile
SMILESCc1noc(C)c1-c1c(-c2ccc(O)cc2)c(-c2ccc(F)c(F)c2)n(C)c1C#N
InChIInChI=1S/C23H17F2N3O2/c1-12-20(13(2)30-27-12)22-19(11-26)28(3)23(15-6-9-17(24)18(25)10-15)21(22)14-4-7-16(29)8-5-14/h4-10,29H,1-3H3
InChIKeyZVZDOQHYWFOAPQ-UHFFFAOYSA-N
XLogP5.49
TPSA74.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.40
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carbonitrile (CID 67115995) is 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carbonitrile is Cc1noc(C)c1-c1c(-c2ccc(O)cc2)c(-c2ccc(F)c(F)c2)n(C)c1C#N.
What is the InChIKey of 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carbonitrile?
The InChIKey is ZVZDOQHYWFOAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O2/c1-12-20(13(2)30-27-12)22-19(11-26)28(3)23(15-6-9-17(24)18(25)10-15)21(22)14-4-7-16(29)8-5-14/h4-10,29H,1-3H3.
What are the key properties of 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carbonitrile?
5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carbonitrile has a molecular weight of 405.40 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 67115995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).