4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one

C19H25F3N8O — CID 163257944

IUPAC4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one
SMILESCn1nc(NCc2cc(N)cc(C(F)(F)F)c2)c(/C=C(\N)N2CCC(N)C2)c(N)c1=O
InChIInChI=1S/C19H25F3N8O/c1-29-18(31)16(26)14(7-15(25)30-3-2-12(23)9-30)17(28-29)27-8-10-4-11(19(20,21)22)6-13(24)5-10/h4-7,12H,2-3,8-9,23-26H2,1H3,(H,27,28)/b15-7+
InChIKeyPWYUIACRWUFELS-VIZOYTHASA-N
MW438.46 g/mol
LogP0.87
Rot. Bonds5

About 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one

4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one (PubChem CID 163257944) has the molecular formula C19H25F3N8O and a molecular weight of 438.46 g/mol. Its IUPAC name is 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one
PubChem CID163257944
Molecular FormulaC19H25F3N8O
Molecular Weight438.46 g/mol
Exact Mass438.21
IUPAC Name4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one
SMILESCn1nc(NCc2cc(N)cc(C(F)(F)F)c2)c(/C=C(\N)N2CCC(N)C2)c(N)c1=O
InChIInChI=1S/C19H25F3N8O/c1-29-18(31)16(26)14(7-15(25)30-3-2-12(23)9-30)17(28-29)27-8-10-4-11(19(20,21)22)6-13(24)5-10/h4-7,12H,2-3,8-9,23-26H2,1H3,(H,27,28)/b15-7+
InChIKeyPWYUIACRWUFELS-VIZOYTHASA-N
XLogP0.87
TPSA154.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[10-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
CID 169958526
4-[3,5-bis(trifluoromethyl)anilino]-2-[(1-methylpyrrolidin-3-yl)amino]-2,6-dihydro-1H-pyrido[4,3-d]pyrimidin-5-one
CID 137031095
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
4-amino-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one
CID 163257463
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
4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane
CID 163257801
4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one
CID 163257868
Acetylene;1-[7-[[3-amino-5-(trifluoromethyl)phenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]prop-2-en-1-one;ethane
CID 166476369
4-[(E)-1-amino-2-[5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile
CID 167022578
4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one
CID 167022582
4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one
CID 167022583
(2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-methylpiperazin-1-yl)penta-2,4-dienamide
CID 167022637

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one (CID 163257944) is 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one is Cn1nc(NCc2cc(N)cc(C(F)(F)F)c2)c(/C=C(\N)N2CCC(N)C2)c(N)c1=O.
What is the InChIKey of 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one?
The InChIKey is PWYUIACRWUFELS-VIZOYTHASA-N. The full InChI is InChI=1S/C19H25F3N8O/c1-29-18(31)16(26)14(7-15(25)30-3-2-12(23)9-30)17(28-29)27-8-10-4-11(19(20,21)22)6-13(24)5-10/h4-7,12H,2-3,8-9,23-26H2,1H3,(H,27,28)/b15-7+.
What are the key properties of 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one?
4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one has a molecular weight of 438.46 g/mol, XLogP of 0.87, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 163257944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).