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

C23H18FN5O — CID 53236895

IUPAC3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-(1-methylpyrazol-3-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESCn1ccc(-c2cccc([C@@]3(O)C[C@H](c4ccc(C#N)cc4F)n4cncc43)c2)n1
InChIInChI=1S/C23H18FN5O/c1-28-8-7-20(27-28)16-3-2-4-17(10-16)23(30)11-21(29-14-26-13-22(23)29)18-6-5-15(12-25)9-19(18)24/h2-10,13-14,21,30H,11H2,1H3/t21-,23+/m1/s1
InChIKeyMOBTYDPCXIIUNL-GGAORHGYSA-N
MW399.43 g/mol
LogP3.52
Rot. Bonds3

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

3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-(1-methylpyrazol-3-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (PubChem CID 53236895) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-(1-methylpyrazol-3-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-(1-methylpyrazol-3-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
PubChem CID53236895
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-(1-methylpyrazol-3-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESCn1ccc(-c2cccc([C@@]3(O)C[C@H](c4ccc(C#N)cc4F)n4cncc43)c2)n1
InChIInChI=1S/C23H18FN5O/c1-28-8-7-20(27-28)16-3-2-4-17(10-16)23(30)11-21(29-14-26-13-22(23)29)18-6-5-15(12-25)9-19(18)24/h2-10,13-14,21,30H,11H2,1H3/t21-,23+/m1/s1
InChIKeyMOBTYDPCXIIUNL-GGAORHGYSA-N
XLogP3.52
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol
CID 129282703
6-[(4-Cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2,4-dicarbonitrile
CID 74221012
US10738057, Example 87
CID 155884318
6-[Hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinoline-2-carbonitrile
CID 117869754
4-[[4-[[[2-(2,4-Difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propan-2-ylamino]methyl]triazol-1-yl]methyl]benzonitrile
CID 46174806
3-[[4-[[[2-(2,4-Difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-propan-2-ylamino]methyl]triazol-1-yl]methyl]benzonitrile
CID 46945453
(4R,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol
CID 129282946
(2R,3R)-2-(2,4-Difluorophenyl)-1-(1-imidazolyl)-3-(1-pyrazolyl)-2-butanol
CID 15337562
4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile
CID 16117382
6-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile
CID 16118212
2-(2,4-Difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
CID 19365996
4-((5R,7S)-7-(3-cyclopropylphenyl)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-3-fluorobenzonitrile
CID 53236437

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-(1-methylpyrazol-3-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The IUPAC name of 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) is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-(1-methylpyrazol-3-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-(1-methylpyrazol-3-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-(1-methylpyrazol-3-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is Cn1ccc(-c2cccc([C@@]3(O)C[C@H](c4ccc(C#N)cc4F)n4cncc43)c2)n1.
What is the InChIKey of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-(1-methylpyrazol-3-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The InChIKey is MOBTYDPCXIIUNL-GGAORHGYSA-N. The full InChI is InChI=1S/C23H18FN5O/c1-28-8-7-20(27-28)16-3-2-4-17(10-16)23(30)11-21(29-14-26-13-22(23)29)18-6-5-15(12-25)9-19(18)24/h2-10,13-14,21,30H,11H2,1H3/t21-,23+/m1/s1.
What are the key properties of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-(1-methylpyrazol-3-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-(1-methylpyrazol-3-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile has a molecular weight of 399.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-(1-methylpyrazol-3-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is sourced from PubChem (CID 53236895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).