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

C25H17F2N3O — CID 89432575

IUPAC3-fluoro-4-[(5R,7S)-7-[3-(3-fluorophenyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3cccc(-c4cccc(F)c4)c3)c3cncn32)c(F)c1
InChIInChI=1S/C25H17F2N3O/c26-20-6-2-4-18(11-20)17-3-1-5-19(10-17)25(31)12-23(30-15-29-14-24(25)30)21-8-7-16(13-28)9-22(21)27/h1-11,14-15,23,31H,12H2/t23-,25+/m1/s1
InChIKeyCHOCZIKPAZJMLK-NOZRDPDXSA-N
MW413.43 g/mol
LogP4.93
Rot. Bonds3

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

3-fluoro-4-[(5R,7S)-7-[3-(3-fluorophenyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (PubChem CID 89432575) has the molecular formula C25H17F2N3O and a molecular weight of 413.43 g/mol. Its IUPAC name is 3-fluoro-4-[(5R,7S)-7-[3-(3-fluorophenyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(5R,7S)-7-[3-(3-fluorophenyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
PubChem CID89432575
Molecular FormulaC25H17F2N3O
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Name3-fluoro-4-[(5R,7S)-7-[3-(3-fluorophenyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3cccc(-c4cccc(F)c4)c3)c3cncn32)c(F)c1
InChIInChI=1S/C25H17F2N3O/c26-20-6-2-4-18(11-20)17-3-1-5-19(10-17)25(31)12-23(30-15-29-14-24(25)30)21-8-7-16(13-28)9-22(21)27/h1-11,14-15,23,31H,12H2/t23-,25+/m1/s1
InChIKeyCHOCZIKPAZJMLK-NOZRDPDXSA-N
XLogP4.93
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5R,7S)-7-[3-(3-fluorophenyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(5R,7S)-7-[3-(3-fluorophenyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (CID 89432575) is 3-fluoro-4-[(5R,7S)-7-[3-(3-fluorophenyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(5R,7S)-7-[3-(3-fluorophenyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(5R,7S)-7-[3-(3-fluorophenyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is N#Cc1ccc([C@H]2C[C@](O)(c3cccc(-c4cccc(F)c4)c3)c3cncn32)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(5R,7S)-7-[3-(3-fluorophenyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The InChIKey is CHOCZIKPAZJMLK-NOZRDPDXSA-N. The full InChI is InChI=1S/C25H17F2N3O/c26-20-6-2-4-18(11-20)17-3-1-5-19(10-17)25(31)12-23(30-15-29-14-24(25)30)21-8-7-16(13-28)9-22(21)27/h1-11,14-15,23,31H,12H2/t23-,25+/m1/s1.
What are the key properties of 3-fluoro-4-[(5R,7S)-7-[3-(3-fluorophenyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
3-fluoro-4-[(5R,7S)-7-[3-(3-fluorophenyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile has a molecular weight of 413.43 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(5R,7S)-7-[3-(3-fluorophenyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is sourced from PubChem (CID 89432575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).