[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C26H23F5N4O4 — CID 25094361

IUPAC[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(c1ccc(F)cc1)C1CCC1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2
InChIInChI=1S/C26H23F5N4O4/c27-16-6-4-15(5-7-16)22(14-2-1-3-14)35-23(36)18-10-11-34(13-20(18)33-24(35)32)25(37)38-21-9-8-17(12-19(21)28)39-26(29,30)31/h4-9,12,14,22H,1-3,10-11,13H2,(H2,32,33)
InChIKeyWDZPQQSNACCPFK-UHFFFAOYSA-N
MW550.48 g/mol
LogP4.95
Rot. Bonds5

About [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25094361) has the molecular formula C26H23F5N4O4 and a molecular weight of 550.48 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25094361
Molecular FormulaC26H23F5N4O4
Molecular Weight550.48 g/mol
Exact Mass550.16
IUPAC Name[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(c1ccc(F)cc1)C1CCC1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2
InChIInChI=1S/C26H23F5N4O4/c27-16-6-4-15(5-7-16)22(14-2-1-3-14)35-23(36)18-10-11-34(13-20(18)33-24(35)32)25(37)38-21-9-8-17(12-19(21)28)39-26(29,30)31/h4-9,12,14,22H,1-3,10-11,13H2,(H2,32,33)
InChIKeyWDZPQQSNACCPFK-UHFFFAOYSA-N
XLogP4.95
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate 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 [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25094361) is [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Nc1nc2c(c(=O)n1C(c1ccc(F)cc1)C1CCC1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2.
What is the InChIKey of [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is WDZPQQSNACCPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N4O4/c27-16-6-4-15(5-7-16)22(14-2-1-3-14)35-23(36)18-10-11-34(13-20(18)33-24(35)32)25(37)38-21-9-8-17(12-19(21)28)39-26(29,30)31/h4-9,12,14,22H,1-3,10-11,13H2,(H2,32,33).
What are the key properties of [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 550.48 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25094361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).