3-[3-[2-amino-4-[6-(difluoromethyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]benzonitrile

C23H17F2N5O — CID 146623015

IUPAC3-[3-[2-amino-4-[6-(difluoromethyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]benzonitrile
SMILESCN1C(=O)C(c2ccc(C(F)F)nc2)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N
InChIInChI=1S/C23H17F2N5O/c1-30-21(31)23(29-22(30)27,18-8-9-19(20(24)25)28-13-18)17-7-3-6-16(11-17)15-5-2-4-14(10-15)12-26/h2-11,13,20H,1H3,(H2,27,29)
InChIKeyJSOHXQIQEASCQO-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.59
Rot. Bonds4

About 3-[3-[2-amino-4-[6-(difluoromethyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]benzonitrile

3-[3-[2-amino-4-[6-(difluoromethyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]benzonitrile (PubChem CID 146623015) has the molecular formula C23H17F2N5O and a molecular weight of 417.42 g/mol. Its IUPAC name is 3-[3-[2-amino-4-[6-(difluoromethyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[2-amino-4-[6-(difluoromethyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]benzonitrile
PubChem CID146623015
Molecular FormulaC23H17F2N5O
Molecular Weight417.42 g/mol
Exact Mass417.14
IUPAC Name3-[3-[2-amino-4-[6-(difluoromethyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]benzonitrile
SMILESCN1C(=O)C(c2ccc(C(F)F)nc2)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N
InChIInChI=1S/C23H17F2N5O/c1-30-21(31)23(29-22(30)27,18-8-9-19(20(24)25)28-13-18)17-7-3-6-16(11-17)15-5-2-4-14(10-15)12-26/h2-11,13,20H,1H3,(H2,27,29)
InChIKeyJSOHXQIQEASCQO-UHFFFAOYSA-N
XLogP3.59
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-amino-4-[6-(difluoromethyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[2-amino-4-[6-(difluoromethyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]benzonitrile (CID 146623015) is 3-[3-[2-amino-4-[6-(difluoromethyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[2-amino-4-[6-(difluoromethyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[2-amino-4-[6-(difluoromethyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]benzonitrile is CN1C(=O)C(c2ccc(C(F)F)nc2)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N.
What is the InChIKey of 3-[3-[2-amino-4-[6-(difluoromethyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]benzonitrile?
The InChIKey is JSOHXQIQEASCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O/c1-30-21(31)23(29-22(30)27,18-8-9-19(20(24)25)28-13-18)17-7-3-6-16(11-17)15-5-2-4-14(10-15)12-26/h2-11,13,20H,1H3,(H2,27,29).
What are the key properties of 3-[3-[2-amino-4-[6-(difluoromethyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]benzonitrile?
3-[3-[2-amino-4-[6-(difluoromethyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]benzonitrile has a molecular weight of 417.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-amino-4-[6-(difluoromethyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 146623015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).