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

C18H13FN4O — CID 89432525

IUPAC3-fluoro-4-[(5R,7S)-7-hydroxy-7-pyridin-2-yl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3ccccn3)c3cncn32)c(F)c1
InChIInChI=1S/C18H13FN4O/c19-14-7-12(9-20)4-5-13(14)15-8-18(24,16-3-1-2-6-22-16)17-10-21-11-23(15)17/h1-7,10-11,15,24H,8H2/t15-,18+/m1/s1
InChIKeyDNTPGHOGSJZHQO-QAPCUYQASA-N
MW320.33 g/mol
LogP2.52
Rot. Bonds2

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

3-fluoro-4-[(5R,7S)-7-hydroxy-7-pyridin-2-yl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (PubChem CID 89432525) has the molecular formula C18H13FN4O and a molecular weight of 320.33 g/mol. Its IUPAC name is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-pyridin-2-yl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-pyridin-2-yl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
PubChem CID89432525
Molecular FormulaC18H13FN4O
Molecular Weight320.33 g/mol
Exact Mass320.11
IUPAC Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-pyridin-2-yl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3ccccn3)c3cncn32)c(F)c1
InChIInChI=1S/C18H13FN4O/c19-14-7-12(9-20)4-5-13(14)15-8-18(24,16-3-1-2-6-22-16)17-10-21-11-23(15)17/h1-7,10-11,15,24H,8H2/t15-,18+/m1/s1
InChIKeyDNTPGHOGSJZHQO-QAPCUYQASA-N
XLogP2.52
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-pyridin-2-yl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-pyridin-2-yl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (CID 89432525) is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-pyridin-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-pyridin-2-yl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-pyridin-2-yl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is N#Cc1ccc([C@H]2C[C@](O)(c3ccccn3)c3cncn32)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-pyridin-2-yl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The InChIKey is DNTPGHOGSJZHQO-QAPCUYQASA-N. The full InChI is InChI=1S/C18H13FN4O/c19-14-7-12(9-20)4-5-13(14)15-8-18(24,16-3-1-2-6-22-16)17-10-21-11-23(15)17/h1-7,10-11,15,24H,8H2/t15-,18+/m1/s1.
What are the key properties of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-pyridin-2-yl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
3-fluoro-4-[(5R,7S)-7-hydroxy-7-pyridin-2-yl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile has a molecular weight of 320.33 g/mol, XLogP of 2.52, 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-pyridin-2-yl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is sourced from PubChem (CID 89432525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).