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

C21H18FN3O — CID 53236664

IUPAC4-[(5R,7S)-7-(3,4-dimethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
SMILESCc1ccc([C@@]2(O)C[C@H](c3ccc(C#N)cc3F)n3cncc32)cc1C
InChIInChI=1S/C21H18FN3O/c1-13-3-5-16(7-14(13)2)21(26)9-19(25-12-24-11-20(21)25)17-6-4-15(10-23)8-18(17)22/h3-8,11-12,19,26H,9H2,1-2H3/t19-,21+/m1/s1
InChIKeyORIWLSDASPLUKR-CTNGQTDRSA-N
MW347.39 g/mol
LogP3.74
Rot. Bonds2

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

4-[(5R,7S)-7-(3,4-dimethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile (PubChem CID 53236664) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-[(5R,7S)-7-(3,4-dimethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(5R,7S)-7-(3,4-dimethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
PubChem CID53236664
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name4-[(5R,7S)-7-(3,4-dimethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
SMILESCc1ccc([C@@]2(O)C[C@H](c3ccc(C#N)cc3F)n3cncc32)cc1C
InChIInChI=1S/C21H18FN3O/c1-13-3-5-16(7-14(13)2)21(26)9-19(25-12-24-11-20(21)25)17-6-4-15(10-23)8-18(17)22/h3-8,11-12,19,26H,9H2,1-2H3/t19-,21+/m1/s1
InChIKeyORIWLSDASPLUKR-CTNGQTDRSA-N
XLogP3.74
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,7S)-7-(3,4-dimethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(5R,7S)-7-(3,4-dimethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile (CID 53236664) is 4-[(5R,7S)-7-(3,4-dimethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(5R,7S)-7-(3,4-dimethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(5R,7S)-7-(3,4-dimethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile is Cc1ccc([C@@]2(O)C[C@H](c3ccc(C#N)cc3F)n3cncc32)cc1C.
What is the InChIKey of 4-[(5R,7S)-7-(3,4-dimethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
The InChIKey is ORIWLSDASPLUKR-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-13-3-5-16(7-14(13)2)21(26)9-19(25-12-24-11-20(21)25)17-6-4-15(10-23)8-18(17)22/h3-8,11-12,19,26H,9H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of 4-[(5R,7S)-7-(3,4-dimethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
4-[(5R,7S)-7-(3,4-dimethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile has a molecular weight of 347.39 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,7S)-7-(3,4-dimethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 53236664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).