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

C22H19F2N3O2 — CID 25127621

IUPAC(5R)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CC3)c2)N=C1N
InChIInChI=1S/C22H19F2N3O2/c1-27-19(28)22(26-21(27)25,16-9-11-18(12-10-16)29-20(23)24)17-4-2-3-15(13-17)8-7-14-5-6-14/h2-4,9-14,20H,5-6H2,1H3,(H2,25,26)/t22-/m1/s1
InChIKeyWQGSTVFPWRFZTI-JOCHJYFZSA-N
MW395.41 g/mol
LogP3.08
Rot. Bonds4

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

(5R)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one (PubChem CID 25127621) has the molecular formula C22H19F2N3O2 and a molecular weight of 395.41 g/mol. Its IUPAC name is (5R)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
PubChem CID25127621
Molecular FormulaC22H19F2N3O2
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name(5R)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CC3)c2)N=C1N
InChIInChI=1S/C22H19F2N3O2/c1-27-19(28)22(26-21(27)25,16-9-11-18(12-10-16)29-20(23)24)17-4-2-3-15(13-17)8-7-14-5-6-14/h2-4,9-14,20H,5-6H2,1H3,(H2,25,26)/t22-/m1/s1
InChIKeyWQGSTVFPWRFZTI-JOCHJYFZSA-N
XLogP3.08
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one (CID 25127621) is (5R)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one is CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CC3)c2)N=C1N.
What is the InChIKey of (5R)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The InChIKey is WQGSTVFPWRFZTI-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H19F2N3O2/c1-27-19(28)22(26-21(27)25,16-9-11-18(12-10-16)29-20(23)24)17-4-2-3-15(13-17)8-7-14-5-6-14/h2-4,9-14,20H,5-6H2,1H3,(H2,25,26)/t22-/m1/s1.
What are the key properties of (5R)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one has a molecular weight of 395.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-[3-(2-cyclopropylethynyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 25127621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).