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

C28H28F4N4O — CID 159902284

IUPAC3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine;methane
SMILESC.CC(C)C(C)(c1ccc(-c2cncc(OCF)c2)cc1)c1ccc(-c2ccc(C(F)(F)F)nn2)cn1
InChIInChI=1S/C27H24F4N4O.CH4/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;1H4
InChIKeyNWCRNJYLPQEDHS-UHFFFAOYSA-N
MW512.55 g/mol
LogP7.52
Rot. Bonds7

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

3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine;methane (PubChem CID 159902284) has the molecular formula C28H28F4N4O and a molecular weight of 512.55 g/mol. Its IUPAC name is 3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine;methane.

Molecular Properties

Compound Name3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine;methane
PubChem CID159902284
Molecular FormulaC28H28F4N4O
Molecular Weight512.55 g/mol
Exact Mass512.22
IUPAC Name3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine;methane
SMILESC.CC(C)C(C)(c1ccc(-c2cncc(OCF)c2)cc1)c1ccc(-c2ccc(C(F)(F)F)nn2)cn1
InChIInChI=1S/C27H24F4N4O.CH4/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;1H4
InChIKeyNWCRNJYLPQEDHS-UHFFFAOYSA-N
XLogP7.52
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine;methane with MolForge

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Related Compounds

Jnj-42259152
CID 51353528
2-(2-Fluorophenyl)-5-[(5-methoxy-3-pyridinyl)methyl]pyridine
CID 145981780
3-Pyridazinemethanol, 6-[4-[1,2-dimethyl-1-[5-(2-pyridinylmethoxy)-2-pyridinyl]propyl]phenyl]-alpha,alpha-dimethyl-
CID 24758849
2-Ethoxy-6-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine
CID 53465400
2-[[4-[1-(2-Fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,4,5-trimethylpyridine
CID 53465404
2-[[4-[1-(2-Fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-methoxypyridine
CID 53466370
2-[[4-[1-(2-Fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methylpyridine
CID 53466372
2-[[4-[1-(3-Fluoropropyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-methylpyridine
CID 53466374
5-Methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine
CID 53466375
2-[[4-[1-(2-Fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-(trifluoromethyl)pyridine
CID 53466378
2-Cyclopropyl-6-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine
CID 53466456
3-Methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine
CID 53466457

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;methane?
The IUPAC name of 3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine;methane (CID 159902284) is 3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine;methane.
What is the SMILES notation for 3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine;methane?
The canonical SMILES for 3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine;methane is C.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;methane?
The InChIKey is NWCRNJYLPQEDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O.CH4/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;1H4.
What are the key properties of 3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine;methane?
3-[6-[2-[4-[5-(fluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine;methane has a molecular weight of 512.55 g/mol, XLogP of 7.52, 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;methane is sourced from PubChem (CID 159902284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).