2-[(R)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1,3-benzoxazole-5-carbonitrile

C26H17FN6O — CID 102151143

IUPAC2-[(R)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1,3-benzoxazole-5-carbonitrile
SMILESCn1cncc1[C@](N)(c1ccc(C#N)cc1)c1nc2cc(C#N)cc(-c3cccc(F)c3)c2o1
InChIInChI=1S/C26H17FN6O/c1-33-15-31-14-23(33)26(30,19-7-5-16(12-28)6-8-19)25-32-22-10-17(13-29)9-21(24(22)34-25)18-3-2-4-20(27)11-18/h2-11,14-15H,30H2,1H3/t26-/m1/s1
InChIKeyGKXYNRYMUDFYCA-AREMUKBSSA-N
MW448.46 g/mol
LogP4.36
Rot. Bonds4

About 2-[(R)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1,3-benzoxazole-5-carbonitrile

2-[(R)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1,3-benzoxazole-5-carbonitrile (PubChem CID 102151143) has the molecular formula C26H17FN6O and a molecular weight of 448.46 g/mol. Its IUPAC name is 2-[(R)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(R)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1,3-benzoxazole-5-carbonitrile
PubChem CID102151143
Molecular FormulaC26H17FN6O
Molecular Weight448.46 g/mol
Exact Mass448.14
IUPAC Name2-[(R)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1,3-benzoxazole-5-carbonitrile
SMILESCn1cncc1[C@](N)(c1ccc(C#N)cc1)c1nc2cc(C#N)cc(-c3cccc(F)c3)c2o1
InChIInChI=1S/C26H17FN6O/c1-33-15-31-14-23(33)26(30,19-7-5-16(12-28)6-8-19)25-32-22-10-17(13-29)9-21(24(22)34-25)18-3-2-4-20(27)11-18/h2-11,14-15H,30H2,1H3/t26-/m1/s1
InChIKeyGKXYNRYMUDFYCA-AREMUKBSSA-N
XLogP4.36
TPSA117.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile;hydrochloride
CID 155928858
4-[amino-[7-[3-(1,3-benzodioxol-5-yl)phenyl]-5-nitro-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile
CID 10393210
4-[[5-[(dimethylamino)methyl]-7-(3-methoxyphenyl)-1-benzofuran-2-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzonitrile
CID 44564965
2-(3-fluorophenyl)-1-methylbenzimidazole-5-carbonitrile
CID 65034830
3-[6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-2-oxo-1,8-naphthyridin-4-yl]benzonitrile
CID 46203632
3-(3-fluorophenyl)-6-[1-(4-fluorophenyl)-1-(3-methylimidazol-4-yl)ethyl]-8-methylquinoline-2,4-dicarbonitrile
CID 129043988
4-[[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethyl]-methylamino]-3-(3-methoxyphenyl)benzonitrile
CID 10226671
6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;hydrochloride
CID 168994781
[4-(3-chlorophenyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(4-methylphenyl)methanamine
CID 143128783
4-amino-3-(3-fluorophenyl)benzonitrile
CID 46314165
4-[1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-fluorobenzonitrile;dihydrochloride
CID 18533196
6-[amino-(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-4-(3-methylphenyl)-1H-quinolin-2-one;ethane
CID 143128762

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 2-[(R)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1,3-benzoxazole-5-carbonitrile (CID 102151143) is 2-[(R)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 2-[(R)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 2-[(R)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1,3-benzoxazole-5-carbonitrile is Cn1cncc1[C@](N)(c1ccc(C#N)cc1)c1nc2cc(C#N)cc(-c3cccc(F)c3)c2o1.
What is the InChIKey of 2-[(R)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1,3-benzoxazole-5-carbonitrile?
The InChIKey is GKXYNRYMUDFYCA-AREMUKBSSA-N. The full InChI is InChI=1S/C26H17FN6O/c1-33-15-31-14-23(33)26(30,19-7-5-16(12-28)6-8-19)25-32-22-10-17(13-29)9-21(24(22)34-25)18-3-2-4-20(27)11-18/h2-11,14-15H,30H2,1H3/t26-/m1/s1.
What are the key properties of 2-[(R)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1,3-benzoxazole-5-carbonitrile?
2-[(R)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1,3-benzoxazole-5-carbonitrile has a molecular weight of 448.46 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 102151143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).