5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one

C24H33F3N7O3+ — CID 163257838

IUPAC5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one
SMILESCOC1(/C(N)=C/c2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)[nH+]n(C)c(=O)c2N)CCN(C(C)=O)CC1
InChIInChI=1S/C24H32F3N7O3/c1-13(15-9-16(24(25,26)27)11-17(28)10-15)31-21-18(20(30)22(36)33(3)32-21)12-19(29)23(37-4)5-7-34(8-6-23)14(2)35/h9-13H,5-8,28-30H2,1-4H3,(H,31,32)/p+1/b19-12-/t13-/m1/s1
InChIKeyHVBPXVOLCWASGJ-CQLSMYGBSA-O
MW524.57 g/mol
LogP1.88
Rot. Bonds6

About 5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one

5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one (PubChem CID 163257838) has the molecular formula C24H33F3N7O3+ and a molecular weight of 524.57 g/mol. Its IUPAC name is 5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one.

Molecular Properties

Compound Name5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one
PubChem CID163257838
Molecular FormulaC24H33F3N7O3+
Molecular Weight524.57 g/mol
Exact Mass524.26
IUPAC Name5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one
SMILESCOC1(/C(N)=C/c2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)[nH+]n(C)c(=O)c2N)CCN(C(C)=O)CC1
InChIInChI=1S/C24H32F3N7O3/c1-13(15-9-16(24(25,26)27)11-17(28)10-15)31-21-18(20(30)22(36)33(3)32-21)12-19(29)23(37-4)5-7-34(8-6-23)14(2)35/h9-13H,5-8,28-30H2,1-4H3,(H,31,32)/p+1/b19-12-/t13-/m1/s1
InChIKeyHVBPXVOLCWASGJ-CQLSMYGBSA-O
XLogP1.88
TPSA155.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one
CID 163257613
4-[(Z)-2-(1-acetyl-4-hydroxypiperidin-4-yl)-2-aminoethenyl]-5-amino-3-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-1H-pyridazin-6-one
CID 163257729
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
5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one
CID 163257839
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-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one
CID 163257802

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one?
The IUPAC name of 5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one (CID 163257838) is 5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one.
What is the SMILES notation for 5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one?
The canonical SMILES for 5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one is COC1(/C(N)=C/c2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)[nH+]n(C)c(=O)c2N)CCN(C(C)=O)CC1.
What is the InChIKey of 5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one?
The InChIKey is HVBPXVOLCWASGJ-CQLSMYGBSA-O. The full InChI is InChI=1S/C24H32F3N7O3/c1-13(15-9-16(24(25,26)27)11-17(28)10-15)31-21-18(20(30)22(36)33(3)32-21)12-19(29)23(37-4)5-7-34(8-6-23)14(2)35/h9-13H,5-8,28-30H2,1-4H3,(H,31,32)/p+1/b19-12-/t13-/m1/s1.
What are the key properties of 5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one?
5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one has a molecular weight of 524.57 g/mol, XLogP of 1.88, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(1-acetyl-4-methoxypiperidin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-1-ium-3-one is sourced from PubChem (CID 163257838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).