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

C23H16FN3OS — CID 53236896

IUPAC3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-thiophen-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3cccc(-c4ccsc4)c3)c3cncn32)c(F)c1
InChIInChI=1S/C23H16FN3OS/c24-20-8-15(11-25)4-5-19(20)21-10-23(28,22-12-26-14-27(21)22)18-3-1-2-16(9-18)17-6-7-29-13-17/h1-9,12-14,21,28H,10H2/t21-,23+/m1/s1
InChIKeyBOBOSWJIUSNCKS-GGAORHGYSA-N
MW401.47 g/mol
LogP4.85
Rot. Bonds3

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

3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-thiophen-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (PubChem CID 53236896) has the molecular formula C23H16FN3OS and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-thiophen-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-thiophen-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
PubChem CID53236896
Molecular FormulaC23H16FN3OS
Molecular Weight401.47 g/mol
Exact Mass401.10
IUPAC Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-thiophen-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3cccc(-c4ccsc4)c3)c3cncn32)c(F)c1
InChIInChI=1S/C23H16FN3OS/c24-20-8-15(11-25)4-5-19(20)21-10-23(28,22-12-26-14-27(21)22)18-3-1-2-16(9-18)17-6-7-29-13-17/h1-9,12-14,21,28H,10H2/t21-,23+/m1/s1
InChIKeyBOBOSWJIUSNCKS-GGAORHGYSA-N
XLogP4.85
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.85
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-(3-thiophen-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-thiophen-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (CID 53236896) is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-thiophen-3-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-thiophen-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-thiophen-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is N#Cc1ccc([C@H]2C[C@](O)(c3cccc(-c4ccsc4)c3)c3cncn32)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-thiophen-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The InChIKey is BOBOSWJIUSNCKS-GGAORHGYSA-N. The full InChI is InChI=1S/C23H16FN3OS/c24-20-8-15(11-25)4-5-19(20)21-10-23(28,22-12-26-14-27(21)22)18-3-1-2-16(9-18)17-6-7-29-13-17/h1-9,12-14,21,28H,10H2/t21-,23+/m1/s1.
What are the key properties of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-thiophen-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-thiophen-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile has a molecular weight of 401.47 g/mol, XLogP of 4.85, 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-(3-thiophen-3-ylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is sourced from PubChem (CID 53236896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).