(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one

C21H20F4N6O — CID 58405817

IUPAC(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1CCC(F)(F)F
InChIInChI=1S/C21H20F4N6O/c1-3-15-19(32)29(2)16-12-27-20(28-18(16)30(15)10-8-21(23,24)25)31-11-9-26-17(31)13-4-6-14(22)7-5-13/h4-7,9,11-12,15H,3,8,10H2,1-2H3/t15-/m1/s1
InChIKeyXDUIHJCDFMNCIS-OAHLLOKOSA-N
MW448.42 g/mol
LogP3.98
Rot. Bonds5

About (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one

(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (PubChem CID 58405817) has the molecular formula C21H20F4N6O and a molecular weight of 448.42 g/mol. Its IUPAC name is (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
PubChem CID58405817
Molecular FormulaC21H20F4N6O
Molecular Weight448.42 g/mol
Exact Mass448.16
IUPAC Name(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1CCC(F)(F)F
InChIInChI=1S/C21H20F4N6O/c1-3-15-19(32)29(2)16-12-27-20(28-18(16)30(15)10-8-21(23,24)25)31-11-9-26-17(31)13-4-6-14(22)7-5-13/h4-7,9,11-12,15H,3,8,10H2,1-2H3/t15-/m1/s1
InChIKeyXDUIHJCDFMNCIS-OAHLLOKOSA-N
XLogP3.98
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The IUPAC name of (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one (CID 58405817) is (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one.
What is the SMILES notation for (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The canonical SMILES for (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1CCC(F)(F)F.
What is the InChIKey of (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
The InChIKey is XDUIHJCDFMNCIS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20F4N6O/c1-3-15-19(32)29(2)16-12-27-20(28-18(16)30(15)10-8-21(23,24)25)31-11-9-26-17(31)13-4-6-14(22)7-5-13/h4-7,9,11-12,15H,3,8,10H2,1-2H3/t15-/m1/s1.
What are the key properties of (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one?
(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one has a molecular weight of 448.42 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one is sourced from PubChem (CID 58405817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).