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

C22H16FN5O — CID 89432540

IUPAC3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(1H-pyrazol-4-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3ccc(-c4cn[nH]c4)cc3)c3cncn32)c(F)c1
InChIInChI=1S/C22H16FN5O/c23-19-7-14(9-24)1-6-18(19)20-8-22(29,21-12-25-13-28(20)21)17-4-2-15(3-5-17)16-10-26-27-11-16/h1-7,10-13,20,29H,8H2,(H,26,27)/t20-,22+/m1/s1
InChIKeyLVASNQCNBHCFMN-IRLDBZIGSA-N
MW385.40 g/mol
LogP3.51
Rot. Bonds3

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

3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(1H-pyrazol-4-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (PubChem CID 89432540) has the molecular formula C22H16FN5O and a molecular weight of 385.40 g/mol. Its IUPAC name is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(1H-pyrazol-4-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(1H-pyrazol-4-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
PubChem CID89432540
Molecular FormulaC22H16FN5O
Molecular Weight385.40 g/mol
Exact Mass385.13
IUPAC Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(1H-pyrazol-4-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3ccc(-c4cn[nH]c4)cc3)c3cncn32)c(F)c1
InChIInChI=1S/C22H16FN5O/c23-19-7-14(9-24)1-6-18(19)20-8-22(29,21-12-25-13-28(20)21)17-4-2-15(3-5-17)16-10-26-27-11-16/h1-7,10-13,20,29H,8H2,(H,26,27)/t20-,22+/m1/s1
InChIKeyLVASNQCNBHCFMN-IRLDBZIGSA-N
XLogP3.51
TPSA90.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-((5R,7S)-7-(4-(1,1-difluoroethyl)phenyl)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-3-fluorobenzonitrile
CID 53236438
3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-(1-methylpyrazol-3-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 53236895
3-fluoro-4-((5R,7S)-7-hydroxy-7-(3-(pyridin-3-yl)phenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)benzonitrile
CID 71293778
3-fluoro-4-((5R,7S)-7-hydroxy-7-(3-(pyrimidin-2-yl)phenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)benzonitrile
CID 71294030
3-Fluoro-4-[7-hydroxy-7-[3-(1-methylpyrazol-3-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 75985684
3-Fluoro-4-[7-hydroxy-7-(3-pyridin-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 78051953
5-[3-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]phenyl]pyridine-3-carbonitrile
CID 89432487
3-fluoro-4-[(5R,7S)-7-[4-(3-fluoro-4-pyridinyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 89432490
4-[(5R,7S)-7-(4-ethylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
CID 89432496
3-fluoro-4-[(5R,7S)-7-hydroxy-7-(4-propan-2-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 89432497
3-fluoro-4-[(5R,7S)-7-hydroxy-7-(4-propylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 89432505
3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-pyrimidin-5-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 89432520

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(1H-pyrazol-4-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(1H-pyrazol-4-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (CID 89432540) is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(1H-pyrazol-4-yl)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-(1H-pyrazol-4-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(1H-pyrazol-4-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is N#Cc1ccc([C@H]2C[C@](O)(c3ccc(-c4cn[nH]c4)cc3)c3cncn32)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(1H-pyrazol-4-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The InChIKey is LVASNQCNBHCFMN-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H16FN5O/c23-19-7-14(9-24)1-6-18(19)20-8-22(29,21-12-25-13-28(20)21)17-4-2-15(3-5-17)16-10-26-27-11-16/h1-7,10-13,20,29H,8H2,(H,26,27)/t20-,22+/m1/s1.
What are the key properties of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(1H-pyrazol-4-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
3-fluoro-4-[(5R,7S)-7-hydroxy-7-[4-(1H-pyrazol-4-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile has a molecular weight of 385.40 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 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-(1H-pyrazol-4-yl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is sourced from PubChem (CID 89432540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).