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

C24H17FN4O — CID 67216125

IUPAC3-fluoro-2-[(5R,7S)-7-hydroxy-7-(3-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1cccc(F)c1[C@H]1C[C@](O)(c2cccc(-c3cccnc3)c2)c2cncn21
InChIInChI=1S/C24H17FN4O/c25-20-8-2-5-17(12-26)23(20)21-11-24(30,22-14-28-15-29(21)22)19-7-1-4-16(10-19)18-6-3-9-27-13-18/h1-10,13-15,21,30H,11H2/t21-,24+/m1/s1
InChIKeyMCHBUZSBDFFCSD-QPPBQGQZSA-N
MW396.43 g/mol
LogP4.18
Rot. Bonds3

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

3-fluoro-2-[(5R,7S)-7-hydroxy-7-(3-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (PubChem CID 67216125) has the molecular formula C24H17FN4O and a molecular weight of 396.43 g/mol. Its IUPAC name is 3-fluoro-2-[(5R,7S)-7-hydroxy-7-(3-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[(5R,7S)-7-hydroxy-7-(3-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
PubChem CID67216125
Molecular FormulaC24H17FN4O
Molecular Weight396.43 g/mol
Exact Mass396.14
IUPAC Name3-fluoro-2-[(5R,7S)-7-hydroxy-7-(3-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1cccc(F)c1[C@H]1C[C@](O)(c2cccc(-c3cccnc3)c2)c2cncn21
InChIInChI=1S/C24H17FN4O/c25-20-8-2-5-17(12-26)23(20)21-11-24(30,22-14-28-15-29(21)22)19-7-1-4-16(10-19)18-6-3-9-27-13-18/h1-10,13-15,21,30H,11H2/t21-,24+/m1/s1
InChIKeyMCHBUZSBDFFCSD-QPPBQGQZSA-N
XLogP4.18
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Etrumadenant
CID 135242184
TP003
CID 10001434
2'-Fluoro-5'-[7-(1-hydroxy-1-methylethyl)imidazo[1,2-alpha]pyrimidin-3-yl]biphenyl-2-carbonitrile
CID 9969492
2-[2-Fluoro-5-[8-fluoro-7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]benzonitrile
CID 10000391
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-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-3-pyridin-2-ylethynyl-benzonitrile
CID 44349711
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(5R,7S)-7-hydroxy-7-(3-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[(5R,7S)-7-hydroxy-7-(3-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (CID 67216125) is 3-fluoro-2-[(5R,7S)-7-hydroxy-7-(3-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[(5R,7S)-7-hydroxy-7-(3-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[(5R,7S)-7-hydroxy-7-(3-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is N#Cc1cccc(F)c1[C@H]1C[C@](O)(c2cccc(-c3cccnc3)c2)c2cncn21.
What is the InChIKey of 3-fluoro-2-[(5R,7S)-7-hydroxy-7-(3-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The InChIKey is MCHBUZSBDFFCSD-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H17FN4O/c25-20-8-2-5-17(12-26)23(20)21-11-24(30,22-14-28-15-29(21)22)19-7-1-4-16(10-19)18-6-3-9-27-13-18/h1-10,13-15,21,30H,11H2/t21-,24+/m1/s1.
What are the key properties of 3-fluoro-2-[(5R,7S)-7-hydroxy-7-(3-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
3-fluoro-2-[(5R,7S)-7-hydroxy-7-(3-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile has a molecular weight of 396.43 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(5R,7S)-7-hydroxy-7-(3-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is sourced from PubChem (CID 67216125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).