4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

C22H24ClFN6O2 — CID 168963721

IUPAC4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESCCN(c1ccc(-n2ncc(NCC3CCCOC3)c(Cl)c2=O)cc1)c1ccc(F)nn1
InChIInChI=1S/C22H24ClFN6O2/c1-2-29(20-10-9-19(24)27-28-20)16-5-7-17(8-6-16)30-22(31)21(23)18(13-26-30)25-12-15-4-3-11-32-14-15/h5-10,13,15,25H,2-4,11-12,14H2,1H3
InChIKeyLGBGQQPWVSXEIM-UHFFFAOYSA-N
MW458.93 g/mol
LogP3.81
Rot. Bonds7

About 4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (PubChem CID 168963721) has the molecular formula C22H24ClFN6O2 and a molecular weight of 458.93 g/mol. Its IUPAC name is 4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
PubChem CID168963721
Molecular FormulaC22H24ClFN6O2
Molecular Weight458.93 g/mol
Exact Mass458.16
IUPAC Name4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESCCN(c1ccc(-n2ncc(NCC3CCCOC3)c(Cl)c2=O)cc1)c1ccc(F)nn1
InChIInChI=1S/C22H24ClFN6O2/c1-2-29(20-10-9-19(24)27-28-20)16-5-7-17(8-6-16)30-22(31)21(23)18(13-26-30)25-12-15-4-3-11-32-14-15/h5-10,13,15,25H,2-4,11-12,14H2,1H3
InChIKeyLGBGQQPWVSXEIM-UHFFFAOYSA-N
XLogP3.81
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one with MolForge

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Related Compounds

2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963531
4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 168963829
4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964369
[4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate
CID 168963431
4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963577
4-chloro-2-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]phenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964608
4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene
CID 168963060
4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168962902
4-chloro-2-(4-chlorophenyl)-5-[[(3S)-oxolan-3-yl]methylamino]pyridazin-3-one
CID 94415319
4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964123
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one
CID 168964631
4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963217

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (CID 168963721) is 4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is CCN(c1ccc(-n2ncc(NCC3CCCOC3)c(Cl)c2=O)cc1)c1ccc(F)nn1.
What is the InChIKey of 4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The InChIKey is LGBGQQPWVSXEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O2/c1-2-29(20-10-9-19(24)27-28-20)16-5-7-17(8-6-16)30-22(31)21(23)18(13-26-30)25-12-15-4-3-11-32-14-15/h5-10,13,15,25H,2-4,11-12,14H2,1H3.
What are the key properties of 4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one has a molecular weight of 458.93 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 168963721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).