3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine

C27H24F4N4O — CID 24830695

IUPAC3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine
SMILESCC(C)C(C)(c1ccc(-c2cncc(OCF)c2)cc1)c1ccc(-c2ccc(C(F)(F)F)nn2)cn1
InChIInChI=1S/C27H24F4N4O/c1-17(2)26(3,21-7-4-18(5-8-21)20-12-22(36-16-28)15-32-13-20)24-10-6-19(14-33-24)23-9-11-25(35-34-23)27(29,30)31/h4-15,17H,16H2,1-3H3
InChIKeyUHEXALWTJKOQSE-UHFFFAOYSA-N
MW496.51 g/mol
LogP6.89
Rot. Bonds7

About 3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine

3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine (PubChem CID 24830695) has the molecular formula C27H24F4N4O and a molecular weight of 496.51 g/mol. Its IUPAC name is 3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Name3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine
PubChem CID24830695
Molecular FormulaC27H24F4N4O
Molecular Weight496.51 g/mol
Exact Mass496.19
IUPAC Name3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine
SMILESCC(C)C(C)(c1ccc(-c2cncc(OCF)c2)cc1)c1ccc(-c2ccc(C(F)(F)F)nn2)cn1
InChIInChI=1S/C27H24F4N4O/c1-17(2)26(3,21-7-4-18(5-8-21)20-12-22(36-16-28)15-32-13-20)24-10-6-19(14-33-24)23-9-11-25(35-34-23)27(29,30)31/h4-15,17H,16H2,1-3H3
InChIKeyUHEXALWTJKOQSE-UHFFFAOYSA-N
XLogP6.89
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
The IUPAC name of 3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine (CID 24830695) is 3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine.
What is the SMILES notation for 3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
The canonical SMILES for 3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine is CC(C)C(C)(c1ccc(-c2cncc(OCF)c2)cc1)c1ccc(-c2ccc(C(F)(F)F)nn2)cn1.
What is the InChIKey of 3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
The InChIKey is UHEXALWTJKOQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O/c1-17(2)26(3,21-7-4-18(5-8-21)20-12-22(36-16-28)15-32-13-20)24-10-6-19(14-33-24)23-9-11-25(35-34-23)27(29,30)31/h4-15,17H,16H2,1-3H3.
What are the key properties of 3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine has a molecular weight of 496.51 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 24830695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).