1-[(E)-2-[5-amino-3-[[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]-1-(methylamino)ethenyl]azetidine-3-carbonitrile

C23H26F2N8O — CID 167022730

IUPAC1-[(E)-2-[5-amino-3-[[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]-1-(methylamino)ethenyl]azetidine-3-carbonitrile
SMILESCN/C(=C\c1c(N[C@H](C)c2cccc(C(F)(F)C#N)c2C)nn(C)c(=O)c1N)N1CC(C#N)C1
InChIInChI=1S/C23H26F2N8O/c1-13-16(6-5-7-18(13)23(24,25)12-27)14(2)30-21-17(20(28)22(34)32(4)31-21)8-19(29-3)33-10-15(9-26)11-33/h5-8,14-15,29H,10-11,28H2,1-4H3,(H,30,31)/b19-8+/t14-/m1/s1
InChIKeyZZTSDKLKOGVPOU-VLUPQXHSSA-N
MW468.51 g/mol
LogP2.43
Rot. Bonds7

About 1-[(E)-2-[5-amino-3-[[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]-1-(methylamino)ethenyl]azetidine-3-carbonitrile

1-[(E)-2-[5-amino-3-[[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]-1-(methylamino)ethenyl]azetidine-3-carbonitrile (PubChem CID 167022730) has the molecular formula C23H26F2N8O and a molecular weight of 468.51 g/mol. Its IUPAC name is 1-[(E)-2-[5-amino-3-[[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]-1-(methylamino)ethenyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(E)-2-[5-amino-3-[[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]-1-(methylamino)ethenyl]azetidine-3-carbonitrile
PubChem CID167022730
Molecular FormulaC23H26F2N8O
Molecular Weight468.51 g/mol
Exact Mass468.22
IUPAC Name1-[(E)-2-[5-amino-3-[[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]-1-(methylamino)ethenyl]azetidine-3-carbonitrile
SMILESCN/C(=C\c1c(N[C@H](C)c2cccc(C(F)(F)C#N)c2C)nn(C)c(=O)c1N)N1CC(C#N)C1
InChIInChI=1S/C23H26F2N8O/c1-13-16(6-5-7-18(13)23(24,25)12-27)14(2)30-21-17(20(28)22(34)32(4)31-21)8-19(29-3)33-10-15(9-26)11-33/h5-8,14-15,29H,10-11,28H2,1-4H3,(H,30,31)/b19-8+/t14-/m1/s1
InChIKeyZZTSDKLKOGVPOU-VLUPQXHSSA-N
XLogP2.43
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(E)-2-[5-amino-3-[[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]-1-(methylamino)ethenyl]azetidine-3-carbonitrile with MolForge

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Related Compounds

1-[(E)-1-amino-2-[5-amino-3-[[3-[cyano(difluoro)methyl]-2-methylphenyl]methylamino]-1,2-dimethyl-6-oxo-3H-pyridazin-4-yl]ethenyl]azetidine-3-carbonitrile
CID 163257193
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
2-[4-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-8-oxo-1,2-dihydropyridazino[3,4-d]pyridazin-3-yl]piperazin-2-yl]acetonitrile
CID 163257680
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-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one
CID 163257868
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
2-[3-[(1R)-1-[[5-amino-4-[(E)-2-amino-2-dimethylphosphanylethenyl]-1-methyl-6-oxopyridazin-3-yl]amino]ethyl]phenyl]-2,2-difluoroacetonitrile
CID 167022632
(2E,4E)-2,5-diamino-5-(3-aminoazetidin-1-yl)-3-[N'-[(1R)-1-[3-[cyano(difluoro)methyl]-2-fluorophenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide
CID 167022635
(2E,4E)-2,5-diamino-5-(3-cyanoazetidin-1-yl)-3-[N'-[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]carbamimidoyl]-N-methylpenta-2,4-dienamide
CID 167022641
4-amino-5-[(Z)-2-amino-2-(1-propan-2-ylpiperidin-4-yl)ethenyl]-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-enyl]amino]pyridazin-3-one
CID 167022716
1-[(2R)-24,24,29-trifluoro-2,6-dimethyl-7,12-dioxo-3,5,6,13,19-pentazapentacyclo[23.3.1.119,21.04,9.08,13]triaconta-1(29),4,8,10,25,27-hexaen-11-yl]cyclopropane-1-carbonitrile
CID 169254280

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[5-amino-3-[[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]-1-(methylamino)ethenyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[(E)-2-[5-amino-3-[[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]-1-(methylamino)ethenyl]azetidine-3-carbonitrile (CID 167022730) is 1-[(E)-2-[5-amino-3-[[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]-1-(methylamino)ethenyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[(E)-2-[5-amino-3-[[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]-1-(methylamino)ethenyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[(E)-2-[5-amino-3-[[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]-1-(methylamino)ethenyl]azetidine-3-carbonitrile is CN/C(=C\c1c(N[C@H](C)c2cccc(C(F)(F)C#N)c2C)nn(C)c(=O)c1N)N1CC(C#N)C1.
What is the InChIKey of 1-[(E)-2-[5-amino-3-[[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]-1-(methylamino)ethenyl]azetidine-3-carbonitrile?
The InChIKey is ZZTSDKLKOGVPOU-VLUPQXHSSA-N. The full InChI is InChI=1S/C23H26F2N8O/c1-13-16(6-5-7-18(13)23(24,25)12-27)14(2)30-21-17(20(28)22(34)32(4)31-21)8-19(29-3)33-10-15(9-26)11-33/h5-8,14-15,29H,10-11,28H2,1-4H3,(H,30,31)/b19-8+/t14-/m1/s1.
What are the key properties of 1-[(E)-2-[5-amino-3-[[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]-1-(methylamino)ethenyl]azetidine-3-carbonitrile?
1-[(E)-2-[5-amino-3-[[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]-1-(methylamino)ethenyl]azetidine-3-carbonitrile has a molecular weight of 468.51 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[5-amino-3-[[(1R)-1-[3-[cyano(difluoro)methyl]-2-methylphenyl]ethyl]amino]-1-methyl-6-oxopyridazin-4-yl]-1-(methylamino)ethenyl]azetidine-3-carbonitrile is sourced from PubChem (CID 167022730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).