4-amino-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one

C20H28F3N7O — CID 163257463

IUPAC4-amino-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one
SMILESCn1nc(NCc2cccc(C(F)F)c2F)c(/C=C(\N)CCC(N)CCN)c(N)c1=O
InChIInChI=1S/C20H28F3N7O/c1-30-20(31)17(27)15(9-13(26)6-5-12(25)7-8-24)19(29-30)28-10-11-3-2-4-14(16(11)21)18(22)23/h2-4,9,12,18H,5-8,10,24-27H2,1H3,(H,28,29)/b13-9-
InChIKeyJCROFKRIDBRYDH-LCYFTJDESA-N
MW439.49 g/mol
LogP1.81
Rot. Bonds10

About 4-amino-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one

4-amino-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one (PubChem CID 163257463) has the molecular formula C20H28F3N7O and a molecular weight of 439.49 g/mol. Its IUPAC name is 4-amino-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one.

Molecular Properties

Compound Name4-amino-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one
PubChem CID163257463
Molecular FormulaC20H28F3N7O
Molecular Weight439.49 g/mol
Exact Mass439.23
IUPAC Name4-amino-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one
SMILESCn1nc(NCc2cccc(C(F)F)c2F)c(/C=C(\N)CCC(N)CCN)c(N)c1=O
InChIInChI=1S/C20H28F3N7O/c1-30-20(31)17(27)15(9-13(26)6-5-12(25)7-8-24)19(29-30)28-10-11-3-2-4-14(16(11)21)18(22)23/h2-4,9,12,18H,5-8,10,24-27H2,1H3,(H,28,29)/b13-9-
InChIKeyJCROFKRIDBRYDH-LCYFTJDESA-N
XLogP1.81
TPSA151.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

US10829487, Example I-10
CID 138750568
US10829487, Example I-27
CID 138751004
US20240279221, Example 149
CID 166147389
US20240279221, Example 99
CID 166147469
US20240279221, Example 152
CID 166147491
US20240279221, Example 12
CID 166147523
US20240279221, Example 154
CID 166147550
US20240279221, Example 121
CID 166147561
US20240279221, Example 132
CID 166147644
US20240279221, Example 80
CID 166147721
US20240279221, Example 74
CID 166147722
US20240051956, Example 3
CID 167432584

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one?
The IUPAC name of 4-amino-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one (CID 163257463) is 4-amino-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one.
What is the SMILES notation for 4-amino-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one?
The canonical SMILES for 4-amino-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one is Cn1nc(NCc2cccc(C(F)F)c2F)c(/C=C(\N)CCC(N)CCN)c(N)c1=O.
What is the InChIKey of 4-amino-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one?
The InChIKey is JCROFKRIDBRYDH-LCYFTJDESA-N. The full InChI is InChI=1S/C20H28F3N7O/c1-30-20(31)17(27)15(9-13(26)6-5-12(25)7-8-24)19(29-30)28-10-11-3-2-4-14(16(11)21)18(22)23/h2-4,9,12,18H,5-8,10,24-27H2,1H3,(H,28,29)/b13-9-.
What are the key properties of 4-amino-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one?
4-amino-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one has a molecular weight of 439.49 g/mol, XLogP of 1.81, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one is sourced from PubChem (CID 163257463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).