1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane

C26H28F4N6O2 — CID 166123369

IUPAC1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane
SMILESC1CCOCC1.Cc1nc2ncnc(-c3ccc(OC(F)(F)F)cc3F)c2nc1C.c1cnn(C2CC2)c1
InChIInChI=1S/C15H10F4N4O.C6H8N2.C5H10O/c1-7-8(2)23-14-13(22-7)12(20-6-21-14)10-4-3-9(5-11(10)16)24-15(17,18)19;1-4-7-8(5-1)6-2-3-6;1-2-4-6-5-3-1/h3-6H,1-2H3;1,4-6H,2-3H2;1-5H2
InChIKeyXOGBIAQLSPQQOL-UHFFFAOYSA-N
MW532.54 g/mol
LogP6.15
Rot. Bonds3

About 1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane

1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane (PubChem CID 166123369) has the molecular formula C26H28F4N6O2 and a molecular weight of 532.54 g/mol. Its IUPAC name is 1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane.

Molecular Properties

Compound Name1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane
PubChem CID166123369
Molecular FormulaC26H28F4N6O2
Molecular Weight532.54 g/mol
Exact Mass532.22
IUPAC Name1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane
SMILESC1CCOCC1.Cc1nc2ncnc(-c3ccc(OC(F)(F)F)cc3F)c2nc1C.c1cnn(C2CC2)c1
InChIInChI=1S/C15H10F4N4O.C6H8N2.C5H10O/c1-7-8(2)23-14-13(22-7)12(20-6-21-14)10-4-3-9(5-11(10)16)24-15(17,18)19;1-4-7-8(5-1)6-2-3-6;1-2-4-6-5-3-1/h3-6H,1-2H3;1,4-6H,2-3H2;1-5H2
InChIKeyXOGBIAQLSPQQOL-UHFFFAOYSA-N
XLogP6.15
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane
CID 166122534
4-(4-chloro-2-fluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidine;1-cyclopropylpyrazole;oxane
CID 166122275
4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane
CID 157044828
4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane
CID 166121626
1-cyclopropylpyrazole;6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;oxane
CID 166122541
1-cyclopropyl-4-(oxan-2-yl)pyrazole;4-(2-fluoro-4-methoxyphenyl)-6,7-dimethylpteridine
CID 166122263
4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-cyclopropyl-4-(4-fluorooxan-2-yl)pyrazole
CID 166122886
8-(4-chloro-2-fluorophenyl)-2,3-dimethylpyrido[2,3-b]pyrazine;1-methylpyrazole;oxane
CID 157044450
1-cyclopropylpyrazole;8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-(oxan-4-yl)pyrido[3,4-b]pyrazin-5-one
CID 166121310
CID 166122324
CID 166122324
1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole
CID 168887860
4-(2,4-difluorophenyl)-6,7-dimethylpteridine;1-(2-fluoroethyl)-4-(oxan-2-yl)pyrazole
CID 166122042

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane?
The IUPAC name of 1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane (CID 166123369) is 1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane.
What is the SMILES notation for 1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane?
The canonical SMILES for 1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane is C1CCOCC1.Cc1nc2ncnc(-c3ccc(OC(F)(F)F)cc3F)c2nc1C.c1cnn(C2CC2)c1.
What is the InChIKey of 1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane?
The InChIKey is XOGBIAQLSPQQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N4O.C6H8N2.C5H10O/c1-7-8(2)23-14-13(22-7)12(20-6-21-14)10-4-3-9(5-11(10)16)24-15(17,18)19;1-4-7-8(5-1)6-2-3-6;1-2-4-6-5-3-1/h3-6H,1-2H3;1,4-6H,2-3H2;1-5H2.
What are the key properties of 1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane?
1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane has a molecular weight of 532.54 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane is sourced from PubChem (CID 166123369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).