4-[(5R,7S)-7-(3-cyclopropylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile

C22H18FN3O — CID 53236437

IUPAC4-[(5R,7S)-7-(3-cyclopropylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3cccc(C4CC4)c3)c3cncn32)c(F)c1
InChIInChI=1S/C22H18FN3O/c23-19-8-14(11-24)4-7-18(19)20-10-22(27,21-12-25-13-26(20)21)17-3-1-2-16(9-17)15-5-6-15/h1-4,7-9,12-13,15,20,27H,5-6,10H2/t20-,22+/m1/s1
InChIKeyCQNPFENUSLWCAU-IRLDBZIGSA-N
MW359.40 g/mol
LogP4.00
Rot. Bonds3

About 4-[(5R,7S)-7-(3-cyclopropylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile

4-[(5R,7S)-7-(3-cyclopropylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile (PubChem CID 53236437) has the molecular formula C22H18FN3O and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-[(5R,7S)-7-(3-cyclopropylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(5R,7S)-7-(3-cyclopropylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
PubChem CID53236437
Molecular FormulaC22H18FN3O
Molecular Weight359.40 g/mol
Exact Mass359.14
IUPAC Name4-[(5R,7S)-7-(3-cyclopropylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3cccc(C4CC4)c3)c3cncn32)c(F)c1
InChIInChI=1S/C22H18FN3O/c23-19-8-14(11-24)4-7-18(19)20-10-22(27,21-12-25-13-26(20)21)17-3-1-2-16(9-17)15-5-6-15/h1-4,7-9,12-13,15,20,27H,5-6,10H2/t20-,22+/m1/s1
InChIKeyCQNPFENUSLWCAU-IRLDBZIGSA-N
XLogP4.00
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,7S)-7-(3-cyclopropylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(5R,7S)-7-(3-cyclopropylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile (CID 53236437) is 4-[(5R,7S)-7-(3-cyclopropylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(5R,7S)-7-(3-cyclopropylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(5R,7S)-7-(3-cyclopropylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile is N#Cc1ccc([C@H]2C[C@](O)(c3cccc(C4CC4)c3)c3cncn32)c(F)c1.
What is the InChIKey of 4-[(5R,7S)-7-(3-cyclopropylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
The InChIKey is CQNPFENUSLWCAU-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H18FN3O/c23-19-8-14(11-24)4-7-18(19)20-10-22(27,21-12-25-13-26(20)21)17-3-1-2-16(9-17)15-5-6-15/h1-4,7-9,12-13,15,20,27H,5-6,10H2/t20-,22+/m1/s1.
What are the key properties of 4-[(5R,7S)-7-(3-cyclopropylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
4-[(5R,7S)-7-(3-cyclopropylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile has a molecular weight of 359.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,7S)-7-(3-cyclopropylphenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 53236437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).