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

C20H24F3N7O — CID 163257271

IUPAC4-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
SMILESCn1nc(NCc2cccc(C(F)F)c2F)c(/C=C(\N)N2CC3CC2CN3)c(N)c1=O
InChIInChI=1S/C20H24F3N7O/c1-29-20(31)17(25)14(6-15(24)30-9-11-5-12(30)8-26-11)19(28-29)27-7-10-3-2-4-13(16(10)21)18(22)23/h2-4,6,11-12,18,26H,5,7-9,24-25H2,1H3,(H,27,28)/b15-6+
InChIKeyONQLSHQRPDXGLE-GIDUJCDVSA-N
MW435.45 g/mol
LogP1.35
Rot. Bonds6

About 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

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 (PubChem CID 163257271) has the molecular formula C20H24F3N7O and a molecular weight of 435.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID163257271
Molecular FormulaC20H24F3N7O
Molecular Weight435.45 g/mol
Exact Mass435.20
IUPAC Name4-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
SMILESCn1nc(NCc2cccc(C(F)F)c2F)c(/C=C(\N)N2CC3CC2CN3)c(N)c1=O
InChIInChI=1S/C20H24F3N7O/c1-29-20(31)17(25)14(6-15(24)30-9-11-5-12(30)8-26-11)19(28-29)27-7-10-3-2-4-13(16(10)21)18(22)23/h2-4,6,11-12,18,26H,5,7-9,24-25H2,1H3,(H,27,28)/b15-6+
InChIKeyONQLSHQRPDXGLE-GIDUJCDVSA-N
XLogP1.35
TPSA114.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

US11337973, Example 6
CID 142587520
US20240279221, Example 145
CID 166147408
US20240279221, Example 146
CID 166147429
US20240279221, Example 99
CID 166147469
US20240051956, Example 12
CID 170692848
US20240051956, Example 11
CID 170692851
US20240051956, Example 10
CID 170692857
US20240279221, Example 143
CID 170776032
US20240051956, Example 35
CID 171362573
N-[1-[(3E)-3-[(6E)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-ethylidene-2-methylpyrimidin-5-ylidene]prop-1-en-2-yl]pyrrolidin-3-yl]acetamide
CID 156726422
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-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one
CID 163257463

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(NCc2cccc(C(F)F)c2F)c(/C=C(\N)N2CC3CC2CN3)c(N)c1=O.
What is the InChIKey of 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?
The InChIKey is ONQLSHQRPDXGLE-GIDUJCDVSA-N. The full InChI is InChI=1S/C20H24F3N7O/c1-29-20(31)17(25)14(6-15(24)30-9-11-5-12(30)8-26-11)19(28-29)27-7-10-3-2-4-13(16(10)21)18(22)23/h2-4,6,11-12,18,26H,5,7-9,24-25H2,1H3,(H,27,28)/b15-6+.
What are the key properties of 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?
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 has a molecular weight of 435.45 g/mol, XLogP of 1.35, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163257271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).