1-[4-[(2,3-difluorophenyl)methylamino]-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazin-3-yl]ethanone

C22H24F2N6O2 — CID 129266333

IUPAC1-[4-[(2,3-difluorophenyl)methylamino]-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(Nc2cnn(CC3CCOCC3)c2)cc1NCc1cccc(F)c1F
InChIInChI=1S/C22H24F2N6O2/c1-14(31)22-19(25-10-16-3-2-4-18(23)21(16)24)9-20(28-29-22)27-17-11-26-30(13-17)12-15-5-7-32-8-6-15/h2-4,9,11,13,15H,5-8,10,12H2,1H3,(H2,25,27,28)
InChIKeyLPOYRIUBERJNSD-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.94
Rot. Bonds8

About 1-[4-[(2,3-difluorophenyl)methylamino]-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazin-3-yl]ethanone

1-[4-[(2,3-difluorophenyl)methylamino]-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazin-3-yl]ethanone (PubChem CID 129266333) has the molecular formula C22H24F2N6O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 1-[4-[(2,3-difluorophenyl)methylamino]-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2,3-difluorophenyl)methylamino]-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazin-3-yl]ethanone
PubChem CID129266333
Molecular FormulaC22H24F2N6O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name1-[4-[(2,3-difluorophenyl)methylamino]-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(Nc2cnn(CC3CCOCC3)c2)cc1NCc1cccc(F)c1F
InChIInChI=1S/C22H24F2N6O2/c1-14(31)22-19(25-10-16-3-2-4-18(23)21(16)24)9-20(28-29-22)27-17-11-26-30(13-17)12-15-5-7-32-8-6-15/h2-4,9,11,13,15H,5-8,10,12H2,1H3,(H2,25,27,28)
InChIKeyLPOYRIUBERJNSD-UHFFFAOYSA-N
XLogP3.94
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,3-difluorophenyl)methylamino]-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazin-3-yl]ethanone?
The IUPAC name of 1-[4-[(2,3-difluorophenyl)methylamino]-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazin-3-yl]ethanone (CID 129266333) is 1-[4-[(2,3-difluorophenyl)methylamino]-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazin-3-yl]ethanone.
What is the SMILES notation for 1-[4-[(2,3-difluorophenyl)methylamino]-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazin-3-yl]ethanone?
The canonical SMILES for 1-[4-[(2,3-difluorophenyl)methylamino]-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazin-3-yl]ethanone is CC(=O)c1nnc(Nc2cnn(CC3CCOCC3)c2)cc1NCc1cccc(F)c1F.
What is the InChIKey of 1-[4-[(2,3-difluorophenyl)methylamino]-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazin-3-yl]ethanone?
The InChIKey is LPOYRIUBERJNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O2/c1-14(31)22-19(25-10-16-3-2-4-18(23)21(16)24)9-20(28-29-22)27-17-11-26-30(13-17)12-15-5-7-32-8-6-15/h2-4,9,11,13,15H,5-8,10,12H2,1H3,(H2,25,27,28).
What are the key properties of 1-[4-[(2,3-difluorophenyl)methylamino]-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazin-3-yl]ethanone?
1-[4-[(2,3-difluorophenyl)methylamino]-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazin-3-yl]ethanone has a molecular weight of 442.47 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,3-difluorophenyl)methylamino]-6-[[1-(oxan-4-ylmethyl)pyrazol-4-yl]amino]pyridazin-3-yl]ethanone is sourced from PubChem (CID 129266333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).