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

C27H24F5N3O4 — CID 25095456

IUPAC[2-fluoro-4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccc(F)cc1)C1CCC1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2
InChIInChI=1S/C27H24F5N3O4/c1-15-33-22-14-34(26(37)38-23-10-9-19(13-21(23)29)39-27(30,31)32)12-11-20(22)25(36)35(15)24(16-3-2-4-16)17-5-7-18(28)8-6-17/h5-10,13,16,24H,2-4,11-12,14H2,1H3
InChIKeyIOCBPXUURBQWTG-UHFFFAOYSA-N
MW549.50 g/mol
LogP5.68
Rot. Bonds5

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

[2-fluoro-4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25095456) has the molecular formula C27H24F5N3O4 and a molecular weight of 549.50 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[2-fluoro-4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25095456
Molecular FormulaC27H24F5N3O4
Molecular Weight549.50 g/mol
Exact Mass549.17
IUPAC Name[2-fluoro-4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccc(F)cc1)C1CCC1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2
InChIInChI=1S/C27H24F5N3O4/c1-15-33-22-14-34(26(37)38-23-10-9-19(13-21(23)29)39-27(30,31)32)12-11-20(22)25(36)35(15)24(16-3-2-4-16)17-5-7-18(28)8-6-17/h5-10,13,16,24H,2-4,11-12,14H2,1H3
InChIKeyIOCBPXUURBQWTG-UHFFFAOYSA-N
XLogP5.68
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.50
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [2-fluoro-4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25095456) is [2-fluoro-4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-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] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [2-fluoro-4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(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] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is IOCBPXUURBQWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N3O4/c1-15-33-22-14-34(26(37)38-23-10-9-19(13-21(23)29)39-27(30,31)32)12-11-20(22)25(36)35(15)24(16-3-2-4-16)17-5-7-18(28)8-6-17/h5-10,13,16,24H,2-4,11-12,14H2,1H3.
What are the key properties of [2-fluoro-4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[2-fluoro-4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 549.50 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25095456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).