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

C19H13ClFN3O — CID 89432459

IUPAC4-[(5R,7S)-7-(3-chlorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3cccc(Cl)c3)c3cncn32)c(F)c1
InChIInChI=1S/C19H13ClFN3O/c20-14-3-1-2-13(7-14)19(25)8-17(24-11-23-10-18(19)24)15-5-4-12(9-22)6-16(15)21/h1-7,10-11,17,25H,8H2/t17-,19+/m1/s1
InChIKeyPQMRZPKZKMVPQG-MJGOQNOKSA-N
MW353.78 g/mol
LogP3.78
Rot. Bonds2

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

4-[(5R,7S)-7-(3-chlorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile (PubChem CID 89432459) has the molecular formula C19H13ClFN3O and a molecular weight of 353.78 g/mol. Its IUPAC name is 4-[(5R,7S)-7-(3-chlorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(5R,7S)-7-(3-chlorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
PubChem CID89432459
Molecular FormulaC19H13ClFN3O
Molecular Weight353.78 g/mol
Exact Mass353.07
IUPAC Name4-[(5R,7S)-7-(3-chlorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3cccc(Cl)c3)c3cncn32)c(F)c1
InChIInChI=1S/C19H13ClFN3O/c20-14-3-1-2-13(7-14)19(25)8-17(24-11-23-10-18(19)24)15-5-4-12(9-22)6-16(15)21/h1-7,10-11,17,25H,8H2/t17-,19+/m1/s1
InChIKeyPQMRZPKZKMVPQG-MJGOQNOKSA-N
XLogP3.78
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 53.78
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-chlorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(5R,7S)-7-(3-chlorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile (CID 89432459) is 4-[(5R,7S)-7-(3-chlorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(5R,7S)-7-(3-chlorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(5R,7S)-7-(3-chlorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile is N#Cc1ccc([C@H]2C[C@](O)(c3cccc(Cl)c3)c3cncn32)c(F)c1.
What is the InChIKey of 4-[(5R,7S)-7-(3-chlorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
The InChIKey is PQMRZPKZKMVPQG-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H13ClFN3O/c20-14-3-1-2-13(7-14)19(25)8-17(24-11-23-10-18(19)24)15-5-4-12(9-22)6-16(15)21/h1-7,10-11,17,25H,8H2/t17-,19+/m1/s1.
What are the key properties of 4-[(5R,7S)-7-(3-chlorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
4-[(5R,7S)-7-(3-chlorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile has a molecular weight of 353.78 g/mol, XLogP of 3.78, 2 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-chlorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 89432459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).