1-[(E)-1-amino-2-[5-amino-3-[[3-[cyano(difluoro)methyl]-2-methylphenyl]methylamino]-1,2-dimethyl-6-oxo-3H-pyridazin-4-yl]ethenyl]azetidine-3-carbonitrile

C22H26F2N8O — CID 163257193

IUPAC1-[(E)-1-amino-2-[5-amino-3-[[3-[cyano(difluoro)methyl]-2-methylphenyl]methylamino]-1,2-dimethyl-6-oxo-3H-pyridazin-4-yl]ethenyl]azetidine-3-carbonitrile
SMILESCc1c(CNC2C(/C=C(\N)N3CC(C#N)C3)=C(N)C(=O)N(C)N2C)cccc1C(F)(F)C#N
InChIInChI=1S/C22H26F2N8O/c1-13-15(5-4-6-17(13)22(23,24)12-26)9-29-20-16(19(28)21(33)31(3)30(20)2)7-18(27)32-10-14(8-25)11-32/h4-7,14,20,29H,9-11,27-28H2,1-3H3/b18-7+
InChIKeyGJELJTUHVQEDCI-CNHKJKLMSA-N
MW456.50 g/mol
LogP0.81
Rot. Bonds6

About 1-[(E)-1-amino-2-[5-amino-3-[[3-[cyano(difluoro)methyl]-2-methylphenyl]methylamino]-1,2-dimethyl-6-oxo-3H-pyridazin-4-yl]ethenyl]azetidine-3-carbonitrile

1-[(E)-1-amino-2-[5-amino-3-[[3-[cyano(difluoro)methyl]-2-methylphenyl]methylamino]-1,2-dimethyl-6-oxo-3H-pyridazin-4-yl]ethenyl]azetidine-3-carbonitrile (PubChem CID 163257193) has the molecular formula C22H26F2N8O and a molecular weight of 456.50 g/mol. Its IUPAC name is 1-[(E)-1-amino-2-[5-amino-3-[[3-[cyano(difluoro)methyl]-2-methylphenyl]methylamino]-1,2-dimethyl-6-oxo-3H-pyridazin-4-yl]ethenyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(E)-1-amino-2-[5-amino-3-[[3-[cyano(difluoro)methyl]-2-methylphenyl]methylamino]-1,2-dimethyl-6-oxo-3H-pyridazin-4-yl]ethenyl]azetidine-3-carbonitrile
PubChem CID163257193
Molecular FormulaC22H26F2N8O
Molecular Weight456.50 g/mol
Exact Mass456.22
IUPAC Name1-[(E)-1-amino-2-[5-amino-3-[[3-[cyano(difluoro)methyl]-2-methylphenyl]methylamino]-1,2-dimethyl-6-oxo-3H-pyridazin-4-yl]ethenyl]azetidine-3-carbonitrile
SMILESCc1c(CNC2C(/C=C(\N)N3CC(C#N)C3)=C(N)C(=O)N(C)N2C)cccc1C(F)(F)C#N
InChIInChI=1S/C22H26F2N8O/c1-13-15(5-4-6-17(13)22(23,24)12-26)9-29-20-16(19(28)21(33)31(3)30(20)2)7-18(27)32-10-14(8-25)11-32/h4-7,14,20,29H,9-11,27-28H2,1-3H3/b18-7+
InChIKeyGJELJTUHVQEDCI-CNHKJKLMSA-N
XLogP0.81
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-amino-2-[5-amino-3-[[3-[cyano(difluoro)methyl]-2-methylphenyl]methylamino]-1,2-dimethyl-6-oxo-3H-pyridazin-4-yl]ethenyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[(E)-1-amino-2-[5-amino-3-[[3-[cyano(difluoro)methyl]-2-methylphenyl]methylamino]-1,2-dimethyl-6-oxo-3H-pyridazin-4-yl]ethenyl]azetidine-3-carbonitrile (CID 163257193) is 1-[(E)-1-amino-2-[5-amino-3-[[3-[cyano(difluoro)methyl]-2-methylphenyl]methylamino]-1,2-dimethyl-6-oxo-3H-pyridazin-4-yl]ethenyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[(E)-1-amino-2-[5-amino-3-[[3-[cyano(difluoro)methyl]-2-methylphenyl]methylamino]-1,2-dimethyl-6-oxo-3H-pyridazin-4-yl]ethenyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[(E)-1-amino-2-[5-amino-3-[[3-[cyano(difluoro)methyl]-2-methylphenyl]methylamino]-1,2-dimethyl-6-oxo-3H-pyridazin-4-yl]ethenyl]azetidine-3-carbonitrile is Cc1c(CNC2C(/C=C(\N)N3CC(C#N)C3)=C(N)C(=O)N(C)N2C)cccc1C(F)(F)C#N.
What is the InChIKey of 1-[(E)-1-amino-2-[5-amino-3-[[3-[cyano(difluoro)methyl]-2-methylphenyl]methylamino]-1,2-dimethyl-6-oxo-3H-pyridazin-4-yl]ethenyl]azetidine-3-carbonitrile?
The InChIKey is GJELJTUHVQEDCI-CNHKJKLMSA-N. The full InChI is InChI=1S/C22H26F2N8O/c1-13-15(5-4-6-17(13)22(23,24)12-26)9-29-20-16(19(28)21(33)31(3)30(20)2)7-18(27)32-10-14(8-25)11-32/h4-7,14,20,29H,9-11,27-28H2,1-3H3/b18-7+.
What are the key properties of 1-[(E)-1-amino-2-[5-amino-3-[[3-[cyano(difluoro)methyl]-2-methylphenyl]methylamino]-1,2-dimethyl-6-oxo-3H-pyridazin-4-yl]ethenyl]azetidine-3-carbonitrile?
1-[(E)-1-amino-2-[5-amino-3-[[3-[cyano(difluoro)methyl]-2-methylphenyl]methylamino]-1,2-dimethyl-6-oxo-3H-pyridazin-4-yl]ethenyl]azetidine-3-carbonitrile has a molecular weight of 456.50 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-amino-2-[5-amino-3-[[3-[cyano(difluoro)methyl]-2-methylphenyl]methylamino]-1,2-dimethyl-6-oxo-3H-pyridazin-4-yl]ethenyl]azetidine-3-carbonitrile is sourced from PubChem (CID 163257193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).