4-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile

C20H23F3N8O — CID 163257702

IUPAC4-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile
SMILESCn1nc(NCc2cccc(C(F)F)c2F)c(/C=C(\N)N2CCNC(C#N)C2)c(N)c1=O
InChIInChI=1S/C20H23F3N8O/c1-30-20(32)17(26)14(7-15(25)31-6-5-27-12(8-24)10-31)19(29-30)28-9-11-3-2-4-13(16(11)21)18(22)23/h2-4,7,12,18,27H,5-6,9-10,25-26H2,1H3,(H,28,29)/b15-7+
InChIKeySTUGQXYCOBKRIO-VIZOYTHASA-N
MW448.45 g/mol
LogP1.11
Rot. Bonds6

About 4-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile

4-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile (PubChem CID 163257702) has the molecular formula C20H23F3N8O and a molecular weight of 448.45 g/mol. Its IUPAC name is 4-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name4-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile
PubChem CID163257702
Molecular FormulaC20H23F3N8O
Molecular Weight448.45 g/mol
Exact Mass448.19
IUPAC Name4-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile
SMILESCn1nc(NCc2cccc(C(F)F)c2F)c(/C=C(\N)N2CCNC(C#N)C2)c(N)c1=O
InChIInChI=1S/C20H23F3N8O/c1-30-20(32)17(26)14(7-15(25)31-6-5-27-12(8-24)10-31)19(29-30)28-9-11-3-2-4-13(16(11)21)18(22)23/h2-4,7,12,18,27H,5-6,9-10,25-26H2,1H3,(H,28,29)/b15-7+
InChIKeySTUGQXYCOBKRIO-VIZOYTHASA-N
XLogP1.11
TPSA138.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

US20240051956, Example 12
CID 170692848
US20240051956, Example 11
CID 170692851
US20240051956, Example 10
CID 170692857
US20240051956, Example 14
CID 171362570
6-(difluoromethyl)-2-[3-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)phenyl]pyrimidin-4(3H)-one
CID 135876524
5-[[4-Amino-5-[but-2-ynyl(piperazin-1-ylmethyl)amino]-6-oxopyridazin-1-yl]methyl]-2-fluorobenzonitrile
CID 142878140
5-Amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
CID 142878144
2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide
CID 163257232
4-amino-5-[(E)-2-amino-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one
CID 163257271
2-[3-[(1R)-1-[[3-(3-aminoazetidin-1-yl)-7-methyl-8-oxo-1,2-dihydropyridazino[3,4-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroacetonitrile
CID 163257399
4-amino-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one
CID 163257463
4-amino-5-[(E)-2-amino-2-morpholin-4-ylethenyl]-6-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one
CID 163257609

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile?
The IUPAC name of 4-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile (CID 163257702) is 4-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile.
What is the SMILES notation for 4-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile?
The canonical SMILES for 4-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile is Cn1nc(NCc2cccc(C(F)F)c2F)c(/C=C(\N)N2CCNC(C#N)C2)c(N)c1=O.
What is the InChIKey of 4-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile?
The InChIKey is STUGQXYCOBKRIO-VIZOYTHASA-N. The full InChI is InChI=1S/C20H23F3N8O/c1-30-20(32)17(26)14(7-15(25)31-6-5-27-12(8-24)10-31)19(29-30)28-9-11-3-2-4-13(16(11)21)18(22)23/h2-4,7,12,18,27H,5-6,9-10,25-26H2,1H3,(H,28,29)/b15-7+.
What are the key properties of 4-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile?
4-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile has a molecular weight of 448.45 g/mol, XLogP of 1.11, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile is sourced from PubChem (CID 163257702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).