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

C24H16F2N4O — CID 89432490

IUPAC3-fluoro-4-[(5R,7S)-7-[4-(3-fluoro-4-pyridinyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3ccc(-c4ccncc4F)cc3)c3cncn32)c(F)c1
InChIInChI=1S/C24H16F2N4O/c25-20-9-15(11-27)1-6-19(20)22-10-24(31,23-13-29-14-30(22)23)17-4-2-16(3-5-17)18-7-8-28-12-21(18)26/h1-9,12-14,22,31H,10H2/t22-,24+/m1/s1
InChIKeyXPGQPGTZTLAXGU-VWNXMTODSA-N
MW414.42 g/mol
LogP4.32
Rot. Bonds3

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

3-fluoro-4-[(5R,7S)-7-[4-(3-fluoro-4-pyridinyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (PubChem CID 89432490) has the molecular formula C24H16F2N4O and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-fluoro-4-[(5R,7S)-7-[4-(3-fluoro-4-pyridinyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(5R,7S)-7-[4-(3-fluoro-4-pyridinyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
PubChem CID89432490
Molecular FormulaC24H16F2N4O
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Name3-fluoro-4-[(5R,7S)-7-[4-(3-fluoro-4-pyridinyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3ccc(-c4ccncc4F)cc3)c3cncn32)c(F)c1
InChIInChI=1S/C24H16F2N4O/c25-20-9-15(11-27)1-6-19(20)22-10-24(31,23-13-29-14-30(22)23)17-4-2-16(3-5-17)18-7-8-28-12-21(18)26/h1-9,12-14,22,31H,10H2/t22-,24+/m1/s1
InChIKeyXPGQPGTZTLAXGU-VWNXMTODSA-N
XLogP4.32
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2'-Fluoro-5'-[7-(1-hydroxy-1-methylethyl)imidazo[1,2-alpha]pyrimidin-3-yl]biphenyl-2-carbonitrile
CID 9969492
5-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-6-(3,5-difluoro-phenyl)-pyridine-2-carbonitrile
CID 10138186
4,2-Difluoro-5-[7-(1-hydroxy-1-methylethyl)imidazo[1,2-a]pyrimidin-3-yl]biphenyl-2-carbonitrile
CID 10221973
4-[(4-Cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile
CID 44274783
4-[1-Hydroxy-1-(3-methyl-3H-imidazol-4-yl)-3-(6-methyl-pyridin-3-yl)-prop-2-ynyl]-2-naphthalen-1-yl-benzonitrile
CID 44459321
4-[3-(4-Cyano-phenyl)-1-hydroxy-1-(3-methyl-3H-imidazol-4-yl)-prop-2-ynyl]-2-quinolin-8-yl-benzonitrile
CID 44459800
6-[(6-Cyano-2''''-trifluoromethyl-biphenyl-3-yl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-nicotinonitrile
CID 44391975
(S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,6,7,8,9-hexahydroimidazo[1,5-b]isoquinolin-6-yl)-1-(pyridin-2-yl)ethanol
CID 45486465
US10233190, Example 1502
CID 66558888
6-[[[4-Cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-(3-hydroxypyrrolidin-1-yl)pyridine-3-carbonitrile
CID 11364985
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol
CID 25132724
2-(4-Cyano-phenyl)-6-[(4-cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-nicotinonitrile
CID 44286301

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5R,7S)-7-[4-(3-fluoro-4-pyridinyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(5R,7S)-7-[4-(3-fluoro-4-pyridinyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (CID 89432490) is 3-fluoro-4-[(5R,7S)-7-[4-(3-fluoro-4-pyridinyl)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-[4-(3-fluoro-4-pyridinyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(5R,7S)-7-[4-(3-fluoro-4-pyridinyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is N#Cc1ccc([C@H]2C[C@](O)(c3ccc(-c4ccncc4F)cc3)c3cncn32)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(5R,7S)-7-[4-(3-fluoro-4-pyridinyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The InChIKey is XPGQPGTZTLAXGU-VWNXMTODSA-N. The full InChI is InChI=1S/C24H16F2N4O/c25-20-9-15(11-27)1-6-19(20)22-10-24(31,23-13-29-14-30(22)23)17-4-2-16(3-5-17)18-7-8-28-12-21(18)26/h1-9,12-14,22,31H,10H2/t22-,24+/m1/s1.
What are the key properties of 3-fluoro-4-[(5R,7S)-7-[4-(3-fluoro-4-pyridinyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
3-fluoro-4-[(5R,7S)-7-[4-(3-fluoro-4-pyridinyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile has a molecular weight of 414.42 g/mol, XLogP of 4.32, 3 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-[4-(3-fluoro-4-pyridinyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is sourced from PubChem (CID 89432490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).