1-[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 163257568

IUPAC1-[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
SMILESCNC(=Cc1c(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)/t14-/m1/s1
InChIKeyZZTSDKLKOGVPOU-CQSZACIVSA-N
MW468.51 g/mol
LogP2.43
Rot. Bonds7

About 1-[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-[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 163257568) has the molecular formula C23H26F2N8O and a molecular weight of 468.51 g/mol. Its IUPAC name is 1-[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-[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 CID163257568
Molecular FormulaC23H26F2N8O
Molecular Weight468.51 g/mol
Exact Mass468.22
IUPAC Name1-[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
SMILESCNC(=Cc1c(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)/t14-/m1/s1
InChIKeyZZTSDKLKOGVPOU-CQSZACIVSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[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-[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 163257568) is 1-[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-[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-[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 CNC(=Cc1c(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-[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-CQSZACIVSA-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)/t14-/m1/s1.
What are the key properties of 1-[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-[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-[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 163257568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).