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

C25H19FN4O — CID 89432523

IUPAC3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(5-methyl-3-pyridinyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESCc1cncc(-c2ccc([C@@]3(O)C[C@H](c4ccc(C#N)cc4F)n4cncc43)cc2)c1
InChIInChI=1S/C25H19FN4O/c1-16-8-19(13-28-12-16)18-3-5-20(6-4-18)25(31)10-23(30-15-29-14-24(25)30)21-7-2-17(11-27)9-22(21)26/h2-9,12-15,23,31H,10H2,1H3/t23-,25+/m1/s1
InChIKeySROHKCTUOFGSEN-NOZRDPDXSA-N
MW410.45 g/mol
LogP4.49
Rot. Bonds3

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

3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(5-methyl-3-pyridinyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (PubChem CID 89432523) has the molecular formula C25H19FN4O and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(5-methyl-3-pyridinyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(5-methyl-3-pyridinyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
PubChem CID89432523
Molecular FormulaC25H19FN4O
Molecular Weight410.45 g/mol
Exact Mass410.15
IUPAC Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(5-methyl-3-pyridinyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESCc1cncc(-c2ccc([C@@]3(O)C[C@H](c4ccc(C#N)cc4F)n4cncc43)cc2)c1
InChIInChI=1S/C25H19FN4O/c1-16-8-19(13-28-12-16)18-3-5-20(6-4-18)25(31)10-23(30-15-29-14-24(25)30)21-7-2-17(11-27)9-22(21)26/h2-9,12-15,23,31H,10H2,1H3/t23-,25+/m1/s1
InChIKeySROHKCTUOFGSEN-NOZRDPDXSA-N
XLogP4.49
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.49
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
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-[(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
4-[1-Hydroxy-1-(3-methylimidazol-4-yl)-3-phenylpropyl]-2-(2-methylphenyl)benzonitrile
CID 44274825
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
(S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,6,7,8,9-hexahydroimidazo[1,5-b]isoquinolin-6-yl)-1-(pyridin-4-yl)ethanol
CID 45486485

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(5-methyl-3-pyridinyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(5-methyl-3-pyridinyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (CID 89432523) is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(5-methyl-3-pyridinyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(5-methyl-3-pyridinyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(5-methyl-3-pyridinyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is Cc1cncc(-c2ccc([C@@]3(O)C[C@H](c4ccc(C#N)cc4F)n4cncc43)cc2)c1.
What is the InChIKey of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(5-methyl-3-pyridinyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The InChIKey is SROHKCTUOFGSEN-NOZRDPDXSA-N. The full InChI is InChI=1S/C25H19FN4O/c1-16-8-19(13-28-12-16)18-3-5-20(6-4-18)25(31)10-23(30-15-29-14-24(25)30)21-7-2-17(11-27)9-22(21)26/h2-9,12-15,23,31H,10H2,1H3/t23-,25+/m1/s1.
What are the key properties of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(5-methyl-3-pyridinyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(5-methyl-3-pyridinyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile has a molecular weight of 410.45 g/mol, XLogP of 4.49, 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-hydroxy-7-[4-(5-methyl-3-pyridinyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is sourced from PubChem (CID 89432523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).