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

C28H27F3N4O — CID 24830697

IUPAC3-[6-[2-[4-(5-ethoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine
SMILESCCOc1cncc(-c2ccc(C(C)(c3ccc(-c4ccc(C(F)(F)F)nn4)cn3)C(C)C)cc2)c1
InChIInChI=1S/C28H27F3N4O/c1-5-36-23-14-21(15-32-17-23)19-6-9-22(10-7-19)27(4,18(2)3)25-12-8-20(16-33-25)24-11-13-26(35-34-24)28(29,30)31/h6-18H,5H2,1-4H3
InChIKeyVGRHLVFNTXNBSY-UHFFFAOYSA-N
MW492.55 g/mol
LogP6.98
Rot. Bonds7

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

3-[6-[2-[4-(5-ethoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine (PubChem CID 24830697) has the molecular formula C28H27F3N4O and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-[6-[2-[4-(5-ethoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Name3-[6-[2-[4-(5-ethoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine
PubChem CID24830697
Molecular FormulaC28H27F3N4O
Molecular Weight492.55 g/mol
Exact Mass492.21
IUPAC Name3-[6-[2-[4-(5-ethoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine
SMILESCCOc1cncc(-c2ccc(C(C)(c3ccc(-c4ccc(C(F)(F)F)nn4)cn3)C(C)C)cc2)c1
InChIInChI=1S/C28H27F3N4O/c1-5-36-23-14-21(15-32-17-23)19-6-9-22(10-7-19)27(4,18(2)3)25-12-8-20(16-33-25)24-11-13-26(35-34-24)28(29,30)31/h6-18H,5H2,1-4H3
InChIKeyVGRHLVFNTXNBSY-UHFFFAOYSA-N
XLogP6.98
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 56.98
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-ethoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
The IUPAC name of 3-[6-[2-[4-(5-ethoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine (CID 24830697) is 3-[6-[2-[4-(5-ethoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine.
What is the SMILES notation for 3-[6-[2-[4-(5-ethoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
The canonical SMILES for 3-[6-[2-[4-(5-ethoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine is CCOc1cncc(-c2ccc(C(C)(c3ccc(-c4ccc(C(F)(F)F)nn4)cn3)C(C)C)cc2)c1.
What is the InChIKey of 3-[6-[2-[4-(5-ethoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
The InChIKey is VGRHLVFNTXNBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O/c1-5-36-23-14-21(15-32-17-23)19-6-9-22(10-7-19)27(4,18(2)3)25-12-8-20(16-33-25)24-11-13-26(35-34-24)28(29,30)31/h6-18H,5H2,1-4H3.
What are the key properties of 3-[6-[2-[4-(5-ethoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
3-[6-[2-[4-(5-ethoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine has a molecular weight of 492.55 g/mol, XLogP of 6.98, 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-ethoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 24830697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).