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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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).