4-[(5R,7S)-7-(4-ethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile

C21H18FN3O — CID 89432496

IUPAC4-[(5R,7S)-7-(4-ethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
SMILESCCc1ccc([C@@]2(O)C[C@H](c3ccc(C#N)cc3F)n3cncc32)cc1
InChIInChI=1S/C21H18FN3O/c1-2-14-3-6-16(7-4-14)21(26)10-19(25-13-24-12-20(21)25)17-8-5-15(11-23)9-18(17)22/h3-9,12-13,19,26H,2,10H2,1H3/t19-,21+/m1/s1
InChIKeyZNGIQMMEBWQNGN-CTNGQTDRSA-N
MW347.39 g/mol
LogP3.69
Rot. Bonds3

About 4-[(5R,7S)-7-(4-ethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile

4-[(5R,7S)-7-(4-ethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile (PubChem CID 89432496) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-[(5R,7S)-7-(4-ethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(5R,7S)-7-(4-ethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
PubChem CID89432496
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name4-[(5R,7S)-7-(4-ethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
SMILESCCc1ccc([C@@]2(O)C[C@H](c3ccc(C#N)cc3F)n3cncc32)cc1
InChIInChI=1S/C21H18FN3O/c1-2-14-3-6-16(7-4-14)21(26)10-19(25-13-24-12-20(21)25)17-8-5-15(11-23)9-18(17)22/h3-9,12-13,19,26H,2,10H2,1H3/t19-,21+/m1/s1
InChIKeyZNGIQMMEBWQNGN-CTNGQTDRSA-N
XLogP3.69
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-cyanophenyl)-2-hydroxy-2-(1-methyl-1H-imidazol-5-yl)ethyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 9933908
4-[(4-Cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile
CID 44274783
4-[3-(4-Cyanophenyl)-1-hydroxy-1-(3-methylimidazol-4-yl)prop-2-ynyl]-2-(2-methylphenyl)benzonitrile
CID 44274804
4-[1-Hydroxy-1-(3-methylimidazol-4-yl)-3-phenylprop-2-ynyl]-2-(2-methylphenyl)benzonitrile
CID 44274806
4-[1-Hydroxy-1-(3-methylimidazol-4-yl)-3-phenylpropyl]-2-(2-methylphenyl)benzonitrile
CID 44274825
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-phenylethanol
CID 70874868
1-(3-Benzyl-2-methylimidazol-4-yl)-1-(2-methylphenyl)ethanol
CID 304292
(4-methylphenyl)(1-methyl-2-propyl-1H-imidazol-5-yl)phenylmethanol
CID 3932949
(7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 155551216
(1S,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-phenylpropan-1-ol
CID 155517551
(3-Benzyl-2-methylimidazol-4-yl)-phenylmethanol
CID 304329
(3-Methyl-2-propylimidazol-4-yl)-diphenylmethanol;hydrochloride
CID 16192992

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,7S)-7-(4-ethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(5R,7S)-7-(4-ethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile (CID 89432496) is 4-[(5R,7S)-7-(4-ethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(5R,7S)-7-(4-ethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(5R,7S)-7-(4-ethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile is CCc1ccc([C@@]2(O)C[C@H](c3ccc(C#N)cc3F)n3cncc32)cc1.
What is the InChIKey of 4-[(5R,7S)-7-(4-ethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
The InChIKey is ZNGIQMMEBWQNGN-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-2-14-3-6-16(7-4-14)21(26)10-19(25-13-24-12-20(21)25)17-8-5-15(11-23)9-18(17)22/h3-9,12-13,19,26H,2,10H2,1H3/t19-,21+/m1/s1.
What are the key properties of 4-[(5R,7S)-7-(4-ethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
4-[(5R,7S)-7-(4-ethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile has a molecular weight of 347.39 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,7S)-7-(4-ethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 89432496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).