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-1-ium-3-one

C23H32F4N7O+ — CID 163257867

IUPAC4-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-1-ium-3-one
SMILESCC(C)N1CCN(/C(N)=C/c2c(N[C@H](C)c3cccc(C(F)(F)F)c3F)[nH+]n(C)c(=O)c2N)CC1
InChIInChI=1S/C23H31F4N7O/c1-13(2)33-8-10-34(11-9-33)18(28)12-16-20(29)22(35)32(4)31-21(16)30-14(3)15-6-5-7-17(19(15)24)23(25,26)27/h5-7,12-14H,8-11,28-29H2,1-4H3,(H,30,31)/p+1/b18-12+/t14-/m1/s1
InChIKeyKRFOPBBNHONKKJ-CRRKTRLDSA-O
MW498.55 g/mol
LogP2.40
Rot. Bonds6

About 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-1-ium-3-one

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-1-ium-3-one (PubChem CID 163257867) has the molecular formula C23H32F4N7O+ and a molecular weight of 498.55 g/mol. Its IUPAC name is 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-1-ium-3-one.

Molecular Properties

Compound Name4-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-1-ium-3-one
PubChem CID163257867
Molecular FormulaC23H32F4N7O+
Molecular Weight498.55 g/mol
Exact Mass498.26
IUPAC Name4-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-1-ium-3-one
SMILESCC(C)N1CCN(/C(N)=C/c2c(N[C@H](C)c3cccc(C(F)(F)F)c3F)[nH+]n(C)c(=O)c2N)CC1
InChIInChI=1S/C23H31F4N7O/c1-13(2)33-8-10-34(11-9-33)18(28)12-16-20(29)22(35)32(4)31-21(16)30-14(3)15-6-5-7-17(19(15)24)23(25,26)27/h5-7,12-14H,8-11,28-29H2,1-4H3,(H,30,31)/p+1/b18-12+/t14-/m1/s1
InChIKeyKRFOPBBNHONKKJ-CRRKTRLDSA-O
XLogP2.40
TPSA106.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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-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

US20240051956, Example 3
CID 167432584
US20240051956, Example 12
CID 170692848
US20240051956, Example 11
CID 170692851
US20240051956, Example 10
CID 170692857
12-fluoro-3-(4-fluorophenyl)-4-(2-methyl-5-oxo-4H-imidazol-1-yl)-2,6,7-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5,9(14),11-tetraen-8-one
CID 139502759
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
6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-1-methylpyrimidin-2-one
CID 163257250
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
5-[(Z)-2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-aminoethenyl]-4-amino-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]propyl]amino]-2-methylpyridazin-1-ium-3-one
CID 163257355
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-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-1-ium-3-one?
The IUPAC name of 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-1-ium-3-one (CID 163257867) is 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-1-ium-3-one.
What is the SMILES notation for 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-1-ium-3-one?
The canonical SMILES for 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-1-ium-3-one is CC(C)N1CCN(/C(N)=C/c2c(N[C@H](C)c3cccc(C(F)(F)F)c3F)[nH+]n(C)c(=O)c2N)CC1.
What is the InChIKey of 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-1-ium-3-one?
The InChIKey is KRFOPBBNHONKKJ-CRRKTRLDSA-O. The full InChI is InChI=1S/C23H31F4N7O/c1-13(2)33-8-10-34(11-9-33)18(28)12-16-20(29)22(35)32(4)31-21(16)30-14(3)15-6-5-7-17(19(15)24)23(25,26)27/h5-7,12-14H,8-11,28-29H2,1-4H3,(H,30,31)/p+1/b18-12+/t14-/m1/s1.
What are the key properties of 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-1-ium-3-one?
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-1-ium-3-one has a molecular weight of 498.55 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-1-ium-3-one is sourced from PubChem (CID 163257867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).