3-[6-[3-methyl-2-[4-[5-(methylsulfanylmethoxy)-3-pyridinyl]phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine

C28H27F3N4OS — CID 59393681

IUPAC3-[6-[3-methyl-2-[4-[5-(methylsulfanylmethoxy)-3-pyridinyl]phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine
SMILESCSCOc1cncc(-c2ccc(C(C)(c3ccc(-c4ccc(C(F)(F)F)nn4)cn3)C(C)C)cc2)c1
InChIInChI=1S/C28H27F3N4OS/c1-18(2)27(3,22-8-5-19(6-9-22)21-13-23(16-32-14-21)36-17-37-4)25-11-7-20(15-33-25)24-10-12-26(35-34-24)28(29,30)31/h5-16,18H,17H2,1-4H3
InChIKeyZCGDTLJAYUIFRI-UHFFFAOYSA-N
MW524.61 g/mol
LogP7.28
Rot. Bonds8

About 3-[6-[3-methyl-2-[4-[5-(methylsulfanylmethoxy)-3-pyridinyl]phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine

3-[6-[3-methyl-2-[4-[5-(methylsulfanylmethoxy)-3-pyridinyl]phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine (PubChem CID 59393681) has the molecular formula C28H27F3N4OS and a molecular weight of 524.61 g/mol. Its IUPAC name is 3-[6-[3-methyl-2-[4-[5-(methylsulfanylmethoxy)-3-pyridinyl]phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Name3-[6-[3-methyl-2-[4-[5-(methylsulfanylmethoxy)-3-pyridinyl]phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine
PubChem CID59393681
Molecular FormulaC28H27F3N4OS
Molecular Weight524.61 g/mol
Exact Mass524.19
IUPAC Name3-[6-[3-methyl-2-[4-[5-(methylsulfanylmethoxy)-3-pyridinyl]phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine
SMILESCSCOc1cncc(-c2ccc(C(C)(c3ccc(-c4ccc(C(F)(F)F)nn4)cn3)C(C)C)cc2)c1
InChIInChI=1S/C28H27F3N4OS/c1-18(2)27(3,22-8-5-19(6-9-22)21-13-23(16-32-14-21)36-17-37-4)25-11-7-20(15-33-25)24-10-12-26(35-34-24)28(29,30)31/h5-16,18H,17H2,1-4H3
InChIKeyZCGDTLJAYUIFRI-UHFFFAOYSA-N
XLogP7.28
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-methyl-2-[4-[5-(methylsulfanylmethoxy)-3-pyridinyl]phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
The IUPAC name of 3-[6-[3-methyl-2-[4-[5-(methylsulfanylmethoxy)-3-pyridinyl]phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine (CID 59393681) is 3-[6-[3-methyl-2-[4-[5-(methylsulfanylmethoxy)-3-pyridinyl]phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine.
What is the SMILES notation for 3-[6-[3-methyl-2-[4-[5-(methylsulfanylmethoxy)-3-pyridinyl]phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
The canonical SMILES for 3-[6-[3-methyl-2-[4-[5-(methylsulfanylmethoxy)-3-pyridinyl]phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine is CSCOc1cncc(-c2ccc(C(C)(c3ccc(-c4ccc(C(F)(F)F)nn4)cn3)C(C)C)cc2)c1.
What is the InChIKey of 3-[6-[3-methyl-2-[4-[5-(methylsulfanylmethoxy)-3-pyridinyl]phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
The InChIKey is ZCGDTLJAYUIFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4OS/c1-18(2)27(3,22-8-5-19(6-9-22)21-13-23(16-32-14-21)36-17-37-4)25-11-7-20(15-33-25)24-10-12-26(35-34-24)28(29,30)31/h5-16,18H,17H2,1-4H3.
What are the key properties of 3-[6-[3-methyl-2-[4-[5-(methylsulfanylmethoxy)-3-pyridinyl]phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
3-[6-[3-methyl-2-[4-[5-(methylsulfanylmethoxy)-3-pyridinyl]phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine has a molecular weight of 524.61 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-methyl-2-[4-[5-(methylsulfanylmethoxy)-3-pyridinyl]phenyl]butan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 59393681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).