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

C22H28FN5O — CID 129221345

IUPAC(Z)-2-[3-fluoro-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)c1ccc(-c2ccc(OC3CC(C)(C)NC(C)(C)C3)nn2)c(F)c1
InChIInChI=1S/C22H28FN5O/c1-21(2)10-16(11-22(3,4)28-21)29-20-8-7-19(26-27-20)17-6-5-14(9-18(17)23)15(12-24)13-25/h5-9,12-13,16,24,28H,10-11,25H2,1-4H3/b15-13+,24-12+
InChIKeyIGABZGAOAWLUDN-JULBJSEKSA-N
MW397.50 g/mol
LogP3.92
Rot. Bonds5

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

(Z)-2-[3-fluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine (PubChem CID 129221345) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is (Z)-2-[3-fluoro-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-[3-fluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine
PubChem CID129221345
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name(Z)-2-[3-fluoro-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)c1ccc(-c2ccc(OC3CC(C)(C)NC(C)(C)C3)nn2)c(F)c1
InChIInChI=1S/C22H28FN5O/c1-21(2)10-16(11-22(3,4)28-21)29-20-8-7-19(26-27-20)17-6-5-14(9-18(17)23)15(12-24)13-25/h5-9,12-13,16,24,28H,10-11,25H2,1-4H3/b15-13+,24-12+
InChIKeyIGABZGAOAWLUDN-JULBJSEKSA-N
XLogP3.92
TPSA96.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.92
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-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
6-(1-Methylpiperidin-4-yl)oxy-4-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyridazine
CID 58438373

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[3-fluoro-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-[3-fluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine (CID 129221345) is (Z)-2-[3-fluoro-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-[3-fluoro-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-[3-fluoro-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)c1ccc(-c2ccc(OC3CC(C)(C)NC(C)(C)C3)nn2)c(F)c1.
What is the InChIKey of (Z)-2-[3-fluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine?
The InChIKey is IGABZGAOAWLUDN-JULBJSEKSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-21(2)10-16(11-22(3,4)28-21)29-20-8-7-19(26-27-20)17-6-5-14(9-18(17)23)15(12-24)13-25/h5-9,12-13,16,24,28H,10-11,25H2,1-4H3/b15-13+,24-12+.
What are the key properties of (Z)-2-[3-fluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine?
(Z)-2-[3-fluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine has a molecular weight of 397.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[3-fluoro-4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenyl]-3-iminoprop-1-en-1-amine is sourced from PubChem (CID 129221345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).