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

C22H17FN4O — CID 53236892

IUPAC3-fluoro-4-[(5R,7S)-7-hydroxy-7-(1-methylindol-2-yl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESCn1c([C@@]2(O)C[C@H](c3ccc(C#N)cc3F)n3cncc32)cc2ccccc21
InChIInChI=1S/C22H17FN4O/c1-26-18-5-3-2-4-15(18)9-20(26)22(28)10-19(27-13-25-12-21(22)27)16-7-6-14(11-24)8-17(16)23/h2-9,12-13,19,28H,10H2,1H3/t19-,22+/m1/s1
InChIKeyVTRXCIDWRKCRLH-KNQAVFIVSA-N
MW372.40 g/mol
LogP3.61
Rot. Bonds2

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

3-fluoro-4-[(5R,7S)-7-hydroxy-7-(1-methylindol-2-yl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (PubChem CID 53236892) has the molecular formula C22H17FN4O and a molecular weight of 372.40 g/mol. Its IUPAC name is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(1-methylindol-2-yl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-(1-methylindol-2-yl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
PubChem CID53236892
Molecular FormulaC22H17FN4O
Molecular Weight372.40 g/mol
Exact Mass372.14
IUPAC Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-(1-methylindol-2-yl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESCn1c([C@@]2(O)C[C@H](c3ccc(C#N)cc3F)n3cncc32)cc2ccccc21
InChIInChI=1S/C22H17FN4O/c1-26-18-5-3-2-4-15(18)9-20(26)22(28)10-19(27-13-25-12-21(22)27)16-7-6-14(11-24)8-17(16)23/h2-9,12-13,19,28H,10H2,1H3/t19-,22+/m1/s1
InChIKeyVTRXCIDWRKCRLH-KNQAVFIVSA-N
XLogP3.61
TPSA66.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[Hydroxy(imidazol-1-yl)methyl]indol-1-yl]methyl]benzonitrile
CID 172439588
[1-[(3-Fluorophenyl)methyl]indol-3-yl]-imidazol-1-ylmethanol
CID 172453675
[1-[(2-Fluorophenyl)methyl]indol-3-yl]-imidazol-1-ylmethanol
CID 172467376
(2R,3R)-2-(2,4-difluorophenyl)-3-imidazo[4,5-b]pyridin-1-yl-1-imidazol-1-ylbutan-2-ol
CID 18657622
(2R,3R)-2-(2,4-difluorophenyl)-3-imidazo[4,5-b]pyridin-3-yl-1-imidazol-1-ylbutan-2-ol
CID 22859138
5-{2-Fluoro-5-[5-(1-hydroxy-1-methyl-ethyl)-benzoimidazol-1-yl]-phenyl}-nicotinonitrile
CID 46205361
4-[2-Fluoro-5-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]phenyl]pyridine-3-carbonitrile
CID 46205687
3-fluoro-4-[(5R,7R)-7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 52936291
4-((5R,7S)-7-(4-(1,1-difluoroethyl)phenyl)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-3-fluorobenzonitrile
CID 53236438
4-((5R,7S)-7-(3,4-dimethylphenyl)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-3-fluorobenzonitrile
CID 53236664
3-fluoro-4-[(5R,7S)-7-hydroxy-7-quinolin-3-yl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 53236893
3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-(1-methylpyrazol-3-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 53236895

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(1-methylindol-2-yl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(1-methylindol-2-yl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (CID 53236892) is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(1-methylindol-2-yl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(1-methylindol-2-yl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(1-methylindol-2-yl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is Cn1c([C@@]2(O)C[C@H](c3ccc(C#N)cc3F)n3cncc32)cc2ccccc21.
What is the InChIKey of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(1-methylindol-2-yl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The InChIKey is VTRXCIDWRKCRLH-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H17FN4O/c1-26-18-5-3-2-4-15(18)9-20(26)22(28)10-19(27-13-25-12-21(22)27)16-7-6-14(11-24)8-17(16)23/h2-9,12-13,19,28H,10H2,1H3/t19-,22+/m1/s1.
What are the key properties of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(1-methylindol-2-yl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
3-fluoro-4-[(5R,7S)-7-hydroxy-7-(1-methylindol-2-yl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile has a molecular weight of 372.40 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(1-methylindol-2-yl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is sourced from PubChem (CID 53236892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).