(Z)-2-[2,5-difluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine

C22H27F2N5O — CID 129221346

IUPAC(Z)-2-[2,5-difluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)c1cc(F)c(-c2ccc(OC3CC(C)(C)NC(C)(C)C3)nn2)cc1F
InChIInChI=1S/C22H27F2N5O/c1-21(2)9-14(10-22(3,4)29-21)30-20-6-5-19(27-28-20)16-8-17(23)15(7-18(16)24)13(11-25)12-26/h5-8,11-12,14,25,29H,9-10,26H2,1-4H3/b13-12+,25-11+
InChIKeyKNAXZGMKEBJNGO-ILQBYOIDSA-N
MW415.49 g/mol
LogP4.06
Rot. Bonds5

About (Z)-2-[2,5-difluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine

(Z)-2-[2,5-difluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine (PubChem CID 129221346) has the molecular formula C22H27F2N5O and a molecular weight of 415.49 g/mol. Its IUPAC name is (Z)-2-[2,5-difluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[2,5-difluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine
PubChem CID129221346
Molecular FormulaC22H27F2N5O
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name(Z)-2-[2,5-difluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)c1cc(F)c(-c2ccc(OC3CC(C)(C)NC(C)(C)C3)nn2)cc1F
InChIInChI=1S/C22H27F2N5O/c1-21(2)9-14(10-22(3,4)29-21)30-20-6-5-19(27-28-20)16-8-17(23)15(7-18(16)24)13(11-25)12-26/h5-8,11-12,14,25,29H,9-10,26H2,1-4H3/b13-12+,25-11+
InChIKeyKNAXZGMKEBJNGO-ILQBYOIDSA-N
XLogP4.06
TPSA96.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-hydroxy-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-1H-pyridin-2-one
CID 136598240
4-{2-[(6-Phenylpyridazin-3-YL)oxy]hex-5-EN-1-YL}morpholine
CID 56909570
3-[6-(2-Fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane
CID 11529953
(Rac.)-4-[6-(2-fluoro-4-methyl-phenyl)-pyridazin-3-yloxy]-1-aza-bicyclo[3.3.1]nonane
CID 11551609
(2S,3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane
CID 11652786
(4S,5S)-4-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane
CID 11674278
3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridazine
CID 13009419
3-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-6-propan-2-yloxypyridazine
CID 13009420
1-(4-{2-[6-(4-Fluoro-benzyloxy)-pyridazin-3-yl]-ethyl}-benzyl)-piperidin-4-ol
CID 24986483
(3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 50914969
(3R)-3-[6-(2,5-difluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 50939026
3-Butyl-4-[4-(4,4-difluorocyclohexyl)oxyphenyl]-6-(1-methylpiperidin-4-yl)oxypyridazine
CID 58438363

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2,5-difluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine?
The IUPAC name of (Z)-2-[2,5-difluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine (CID 129221346) is (Z)-2-[2,5-difluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine.
What is the SMILES notation for (Z)-2-[2,5-difluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine?
The canonical SMILES for (Z)-2-[2,5-difluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine is [H]/N=C/C(=C\N)c1cc(F)c(-c2ccc(OC3CC(C)(C)NC(C)(C)C3)nn2)cc1F.
What is the InChIKey of (Z)-2-[2,5-difluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine?
The InChIKey is KNAXZGMKEBJNGO-ILQBYOIDSA-N. The full InChI is InChI=1S/C22H27F2N5O/c1-21(2)9-14(10-22(3,4)29-21)30-20-6-5-19(27-28-20)16-8-17(23)15(7-18(16)24)13(11-25)12-26/h5-8,11-12,14,25,29H,9-10,26H2,1-4H3/b13-12+,25-11+.
What are the key properties of (Z)-2-[2,5-difluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine?
(Z)-2-[2,5-difluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine has a molecular weight of 415.49 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2,5-difluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine is sourced from PubChem (CID 129221346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).