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

C23H16FN5O — CID 71294030

IUPAC3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-2-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3cccc(-c4ncccn4)c3)c3cncn32)c(F)c1
InChIInChI=1S/C23H16FN5O/c24-19-9-15(12-25)5-6-18(19)20-11-23(30,21-13-26-14-29(20)21)17-4-1-3-16(10-17)22-27-7-2-8-28-22/h1-10,13-14,20,30H,11H2/t20-,23+/m1/s1
InChIKeySKVCKOUBHRXVLK-OFNKIYASSA-N
MW397.41 g/mol
LogP3.58
Rot. Bonds3

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

3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-2-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (PubChem CID 71294030) 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-2-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-2-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
PubChem CID71294030
Molecular FormulaC23H16FN5O
Molecular Weight397.41 g/mol
Exact Mass397.13
IUPAC Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-2-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3cccc(-c4ncccn4)c3)c3cncn32)c(F)c1
InChIInChI=1S/C23H16FN5O/c24-19-9-15(12-25)5-6-18(19)20-11-23(30,21-13-26-14-29(20)21)17-4-1-3-16(10-17)22-27-7-2-8-28-22/h1-10,13-14,20,30H,11H2/t20-,23+/m1/s1
InChIKeySKVCKOUBHRXVLK-OFNKIYASSA-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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Related Compounds

2'-Fluoro-5'-[7-(1-hydroxy-1-methylethyl)imidazo[1,2-alpha]pyrimidin-3-yl]biphenyl-2-carbonitrile
CID 9969492
4,2-Difluoro-5-[7-(1-hydroxy-1-methylethyl)imidazo[1,2-a]pyrimidin-3-yl]biphenyl-2-carbonitrile
CID 10221973
2-(2-Fluoro-5-(7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyrimidin-3-yl)phenyl)nicotinonitrile
CID 44409019
4-(2-Fluoro-5-(7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyrimidin-3-yl)phenyl)nicotinonitrile
CID 44409020
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
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol
CID 25132724
6-[[[4-cyano-3-[2-(trifluoromethyl)phenyl]phenyl]-(3-methylimidazol-4-yl)methoxy]methyl]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 44392034
US9944647, Example 110
CID 122584061
(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 77847531
(2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-2-ol
CID 77847532
(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(3-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 77847533
(2R,3R)-2-(2,4-difluorophenyl)-3-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 77847617

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-2-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-2-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (CID 71294030) is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-2-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-2-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-2-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is N#Cc1ccc([C@H]2C[C@](O)(c3cccc(-c4ncccn4)c3)c3cncn32)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-2-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The InChIKey is SKVCKOUBHRXVLK-OFNKIYASSA-N. The full InChI is InChI=1S/C23H16FN5O/c24-19-9-15(12-25)5-6-18(19)20-11-23(30,21-13-26-14-29(20)21)17-4-1-3-16(10-17)22-27-7-2-8-28-22/h1-10,13-14,20,30H,11H2/t20-,23+/m1/s1.
What are the key properties of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-2-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-2-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-2-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is sourced from PubChem (CID 71294030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).