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

C23H16FN5O — CID 89432520

IUPAC3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-5-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3cccc(-c4cncnc4)c3)c3cncn32)c(F)c1
InChIInChI=1S/C23H16FN5O/c24-20-6-15(9-25)4-5-19(20)21-8-23(30,22-12-28-14-29(21)22)18-3-1-2-16(7-18)17-10-26-13-27-11-17/h1-7,10-14,21,30H,8H2/t21-,23+/m1/s1
InChIKeyJWAUTOXNXZAYAF-GGAORHGYSA-N
MW397.41 g/mol
LogP3.58
Rot. Bonds3

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

3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-5-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (PubChem CID 89432520) has the molecular formula C23H16FN5O and a molecular weight of 397.41 g/mol. Its IUPAC name is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-5-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-5-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
PubChem CID89432520
Molecular FormulaC23H16FN5O
Molecular Weight397.41 g/mol
Exact Mass397.13
IUPAC Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-5-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3cccc(-c4cncnc4)c3)c3cncn32)c(F)c1
InChIInChI=1S/C23H16FN5O/c24-20-6-15(9-25)4-5-19(20)21-8-23(30,22-12-28-14-29(21)22)18-3-1-2-16(7-18)17-10-26-13-27-11-17/h1-7,10-14,21,30H,8H2/t21-,23+/m1/s1
InChIKeyJWAUTOXNXZAYAF-GGAORHGYSA-N
XLogP3.58
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-5-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-5-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (CID 89432520) is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-5-ylphenyl)-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-pyrimidin-5-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-5-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is N#Cc1ccc([C@H]2C[C@](O)(c3cccc(-c4cncnc4)c3)c3cncn32)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-5-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The InChIKey is JWAUTOXNXZAYAF-GGAORHGYSA-N. The full InChI is InChI=1S/C23H16FN5O/c24-20-6-15(9-25)4-5-19(20)21-8-23(30,22-12-28-14-29(21)22)18-3-1-2-16(7-18)17-10-26-13-27-11-17/h1-7,10-14,21,30H,8H2/t21-,23+/m1/s1.
What are the key properties of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-5-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-5-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile has a molecular weight of 397.41 g/mol, XLogP of 3.58, 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-pyrimidin-5-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is sourced from PubChem (CID 89432520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).