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

C24H24F3N3O2 — CID 145483171

IUPAC2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one;ethane
SMILESCC.CN1C(=O)C(c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CC3CC3)c2)N=C1N
InChIInChI=1S/C22H18F3N3O2.C2H6/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;1-2/h6-13,20H,2-3H2,1H3,(H2,26,27);1-2H3
InChIKeyNXDHKDNAJMXOLR-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.25
Rot. Bonds4

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

2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one;ethane (PubChem CID 145483171) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one;ethane.

Molecular Properties

Compound Name2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one;ethane
PubChem CID145483171
Molecular FormulaC24H24F3N3O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Name2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one;ethane
SMILESCC.CN1C(=O)C(c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CC3CC3)c2)N=C1N
InChIInChI=1S/C22H18F3N3O2.C2H6/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;1-2/h6-13,20H,2-3H2,1H3,(H2,26,27);1-2H3
InChIKeyNXDHKDNAJMXOLR-UHFFFAOYSA-N
XLogP4.25
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.25
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 2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one;ethane?
The IUPAC name of 2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one;ethane (CID 145483171) is 2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one;ethane.
What is the SMILES notation for 2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one;ethane?
The canonical SMILES for 2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one;ethane is CC.CN1C(=O)C(c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CC3CC3)c2)N=C1N.
What is the InChIKey of 2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one;ethane?
The InChIKey is NXDHKDNAJMXOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2.C2H6/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;1-2/h6-13,20H,2-3H2,1H3,(H2,26,27);1-2H3.
What are the key properties of 2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one;ethane?
2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one;ethane has a molecular weight of 443.47 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one;ethane is sourced from PubChem (CID 145483171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).