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

C21H16F3N3O — CID 89432514

IUPAC4-[(5R,7S)-7-[3-(1,1-difluoroethyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
SMILESCC(F)(F)c1cccc([C@@]2(O)C[C@H](c3ccc(C#N)cc3F)n3cncc32)c1
InChIInChI=1S/C21H16F3N3O/c1-20(23,24)14-3-2-4-15(8-14)21(28)9-18(27-12-26-11-19(21)27)16-6-5-13(10-25)7-17(16)22/h2-8,11-12,18,28H,9H2,1H3/t18-,21+/m1/s1
InChIKeyAHZLEMIYTMRCBT-NQIIRXRSSA-N
MW383.37 g/mol
LogP4.23
Rot. Bonds3

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

4-[(5R,7S)-7-[3-(1,1-difluoroethyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile (PubChem CID 89432514) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 4-[(5R,7S)-7-[3-(1,1-difluoroethyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(5R,7S)-7-[3-(1,1-difluoroethyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
PubChem CID89432514
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name4-[(5R,7S)-7-[3-(1,1-difluoroethyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
SMILESCC(F)(F)c1cccc([C@@]2(O)C[C@H](c3ccc(C#N)cc3F)n3cncc32)c1
InChIInChI=1S/C21H16F3N3O/c1-20(23,24)14-3-2-4-15(8-14)21(28)9-18(27-12-26-11-19(21)27)16-6-5-13(10-25)7-17(16)22/h2-8,11-12,18,28H,9H2,1H3/t18-,21+/m1/s1
InChIKeyAHZLEMIYTMRCBT-NQIIRXRSSA-N
XLogP4.23
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 54.23
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-(1,1-difluoroethyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(5R,7S)-7-[3-(1,1-difluoroethyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile (CID 89432514) is 4-[(5R,7S)-7-[3-(1,1-difluoroethyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(5R,7S)-7-[3-(1,1-difluoroethyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(5R,7S)-7-[3-(1,1-difluoroethyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile is CC(F)(F)c1cccc([C@@]2(O)C[C@H](c3ccc(C#N)cc3F)n3cncc32)c1.
What is the InChIKey of 4-[(5R,7S)-7-[3-(1,1-difluoroethyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
The InChIKey is AHZLEMIYTMRCBT-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H16F3N3O/c1-20(23,24)14-3-2-4-15(8-14)21(28)9-18(27-12-26-11-19(21)27)16-6-5-13(10-25)7-17(16)22/h2-8,11-12,18,28H,9H2,1H3/t18-,21+/m1/s1.
What are the key properties of 4-[(5R,7S)-7-[3-(1,1-difluoroethyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile?
4-[(5R,7S)-7-[3-(1,1-difluoroethyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile has a molecular weight of 383.37 g/mol, XLogP of 4.23, 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-(1,1-difluoroethyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 89432514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).