(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one

C22H17F3N4O2 — CID 52942108

IUPAC(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIInChI=1S/C22H17F3N4O2/c1-29-19(30)22(28-21(29)26,14-7-9-16(10-8-14)31-20(24)25)15-5-2-4-13(12-15)17-6-3-11-27-18(17)23/h2-12,20H,1H3,(H2,26,28)/t22-/m1/s1
InChIKeyOMAQNCHXLTWMDV-JOCHJYFZSA-N
MW426.40 g/mol
LogP3.52
Rot. Bonds5

About (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one

(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one (PubChem CID 52942108) has the molecular formula C22H17F3N4O2 and a molecular weight of 426.40 g/mol. Its IUPAC name is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
PubChem CID52942108
Molecular FormulaC22H17F3N4O2
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIInChI=1S/C22H17F3N4O2/c1-29-19(30)22(28-21(29)26,14-7-9-16(10-8-14)31-20(24)25)15-5-2-4-13(12-15)17-6-3-11-27-18(17)23/h2-12,20H,1H3,(H2,26,28)/t22-/m1/s1
InChIKeyOMAQNCHXLTWMDV-JOCHJYFZSA-N
XLogP3.52
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one (CID 52942108) is (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one is CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N.
What is the InChIKey of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
The InChIKey is OMAQNCHXLTWMDV-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H17F3N4O2/c1-29-19(30)22(28-21(29)26,14-7-9-16(10-8-14)31-20(24)25)15-5-2-4-13(12-15)17-6-3-11-27-18(17)23/h2-12,20H,1H3,(H2,26,28)/t22-/m1/s1.
What are the key properties of (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one has a molecular weight of 426.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 52942108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).