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

C22H18F3N3O2 — CID 25127623

IUPAC(5S)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CC3CC3)c2)N=C1N
InChIInChI=1S/C22H18F3N3O2/c1-28-19(29)22(27-21(28)26,15-6-9-17(10-7-15)30-20(24)25)16-8-11-18(23)14(12-16)5-4-13-2-3-13/h6-13,20H,2-3H2,1H3,(H2,26,27)/t22-/m0/s1
InChIKeyJZQHTDKITQYMAR-QFIPXVFZSA-N
MW413.40 g/mol
LogP3.22
Rot. Bonds4

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

(5S)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one (PubChem CID 25127623) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is (5S)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5S)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
PubChem CID25127623
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name(5S)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CC3CC3)c2)N=C1N
InChIInChI=1S/C22H18F3N3O2/c1-28-19(29)22(27-21(28)26,15-6-9-17(10-7-15)30-20(24)25)16-8-11-18(23)14(12-16)5-4-13-2-3-13/h6-13,20H,2-3H2,1H3,(H2,26,27)/t22-/m0/s1
InChIKeyJZQHTDKITQYMAR-QFIPXVFZSA-N
XLogP3.22
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one;ethane
CID 145483171
2-amino-5-[3-cyclopropyl-4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one
CID 68996754
2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-[(Z)-prop-1-enyl]phenyl]-3-methylimidazol-4-one
CID 25125321
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-(4-fluoro-3-prop-1-enylphenyl)-3-methylimidazol-4-one
CID 67537147
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one
CID 52944411
2-amino-5-[3-[(E)-2-cyclopropyl-1-fluoroethenyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
CID 25196989
2-[3-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclobutylidene]acetaldehyde
CID 89001446
2-amino-5-(3-bromo-4-fluorophenyl)-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one;2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-[4-fluoro-3-(3-methoxyprop-1-ynyl)phenyl]-3-methylimidazol-4-one;methane;3-methoxyprop-1-yne
CID 159678224
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one
CID 52940974
2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-methylphenyl)imidazol-4-one;2-methylguanidine;hydrochloride
CID 158457531
2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione
CID 159895842
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-[3-(2-methylbut-3-enoxy)phenyl]imidazol-4-one
CID 25127295

Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5S)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one (CID 25127623) is (5S)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5S)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5S)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one is CN1C(=O)[C@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CC3CC3)c2)N=C1N.
What is the InChIKey of (5S)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The InChIKey is JZQHTDKITQYMAR-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c1-28-19(29)22(27-21(28)26,15-6-9-17(10-7-15)30-20(24)25)16-8-11-18(23)14(12-16)5-4-13-2-3-13/h6-13,20H,2-3H2,1H3,(H2,26,27)/t22-/m0/s1.
What are the key properties of (5S)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
(5S)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one has a molecular weight of 413.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 25127623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).