4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane

C25H25ClF4N6O — CID 166121626

IUPAC4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane
SMILESC1CCOCC1.Fc1cc(Cl)ccc1-c1ncnc2nc(CC(F)(F)F)cnc12.c1cnn(C2CC2)c1
InChIInChI=1S/C14H7ClF4N4.C6H8N2.C5H10O/c15-7-1-2-9(10(16)3-7)11-12-13(22-6-21-11)23-8(5-20-12)4-14(17,18)19;1-4-7-8(5-1)6-2-3-6;1-2-4-6-5-3-1/h1-3,5-6H,4H2;1,4-6H,2-3H2;1-5H2
InChIKeyZHPIBVCCMUEHOG-UHFFFAOYSA-N
MW536.96 g/mol
LogP6.39
Rot. Bonds3

About 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane

4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane (PubChem CID 166121626) has the molecular formula C25H25ClF4N6O and a molecular weight of 536.96 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane
PubChem CID166121626
Molecular FormulaC25H25ClF4N6O
Molecular Weight536.96 g/mol
Exact Mass536.17
IUPAC Name4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane
SMILESC1CCOCC1.Fc1cc(Cl)ccc1-c1ncnc2nc(CC(F)(F)F)cnc12.c1cnn(C2CC2)c1
InChIInChI=1S/C14H7ClF4N4.C6H8N2.C5H10O/c15-7-1-2-9(10(16)3-7)11-12-13(22-6-21-11)23-8(5-20-12)4-14(17,18)19;1-4-7-8(5-1)6-2-3-6;1-2-4-6-5-3-1/h1-3,5-6H,4H2;1,4-6H,2-3H2;1-5H2
InChIKeyZHPIBVCCMUEHOG-UHFFFAOYSA-N
XLogP6.39
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.96
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropyl-4-(oxan-2-yl)pyrazole
CID 166122429
4-(4-chloro-2-fluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidine;1-cyclopropylpyrazole;oxane
CID 166122275
1-cyclopropylpyrazole;4-(2,4-difluorophenyl)-6,7-dimethylpteridine;oxepane
CID 166122534
1-cyclopropylpyrazole;4-[2-fluoro-4-(trifluoromethoxy)phenyl]-6,7-dimethylpteridine;oxane
CID 166123369
4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane
CID 157044828
5-(4-chloro-2-fluorophenyl)-2-methylpyrido[3,4-b]pyrazine;1-methylpyrazole;oxane
CID 157045039
4-(4-chloro-2-fluorophenyl)-7-methylpteridine;2-methyl-4-(oxan-2-yl)pyridine
CID 157044908
4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-cyclopropyl-4-(4-fluorooxan-2-yl)pyrazole
CID 166122886
1-cyclopropylpyrazole;6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine;oxane
CID 166122541
8-(4-chloro-2-fluorophenyl)-2,3-dimethylpyrido[2,3-b]pyrazine;1-methylpyrazole;oxane
CID 157044450
4-(4-chloro-2-fluorophenyl)-2-morpholin-4-yl-7H-pyrimido[4,5-d]pyridazin-8-one;1-cyclopropylpyrazole
CID 168887394
1-cyclopropylpyrazole;1-(2,4-difluorophenyl)-3-(oxan-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrrole
CID 168887860

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane (CID 166121626) is 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane is C1CCOCC1.Fc1cc(Cl)ccc1-c1ncnc2nc(CC(F)(F)F)cnc12.c1cnn(C2CC2)c1.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane?
The InChIKey is ZHPIBVCCMUEHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF4N4.C6H8N2.C5H10O/c15-7-1-2-9(10(16)3-7)11-12-13(22-6-21-11)23-8(5-20-12)4-14(17,18)19;1-4-7-8(5-1)6-2-3-6;1-2-4-6-5-3-1/h1-3,5-6H,4H2;1,4-6H,2-3H2;1-5H2.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane?
4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane has a molecular weight of 536.96 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-7-(2,2,2-trifluoroethyl)pteridine;1-cyclopropylpyrazole;oxane is sourced from PubChem (CID 166121626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).