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

C20H21F3N8O — CID 163257399

IUPAC2-[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
SMILESC[C@@H](Nc1nn(C)c(=O)c2c1C=C(N1CC(N)C1)NN2)c1cccc(C(F)(F)C#N)c1F
InChIInChI=1S/C20H21F3N8O/c1-10(12-4-3-5-14(16(12)21)20(22,23)9-24)26-18-13-6-15(31-7-11(25)8-31)27-28-17(13)19(32)30(2)29-18/h3-6,10-11,27-28H,7-8,25H2,1-2H3,(H,26,29)/t10-/m1/s1
InChIKeyDSQQIFAQSWSKIG-SNVBAGLBSA-N
MW446.44 g/mol
LogP1.58
Rot. Bonds5

About 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

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 (PubChem CID 163257399) has the molecular formula C20H21F3N8O and a molecular weight of 446.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID163257399
Molecular FormulaC20H21F3N8O
Molecular Weight446.44 g/mol
Exact Mass446.18
IUPAC Name2-[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
SMILESC[C@@H](Nc1nn(C)c(=O)c2c1C=C(N1CC(N)C1)NN2)c1cccc(C(F)(F)C#N)c1F
InChIInChI=1S/C20H21F3N8O/c1-10(12-4-3-5-14(16(12)21)20(22,23)9-24)26-18-13-6-15(31-7-11(25)8-31)27-28-17(13)19(32)30(2)29-18/h3-6,10-11,27-28H,7-8,25H2,1-2H3,(H,26,29)/t10-/m1/s1
InChIKeyDSQQIFAQSWSKIG-SNVBAGLBSA-N
XLogP1.58
TPSA124.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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-1-ium-3-one
CID 163257867
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
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(2-oxo-1H-pyridin-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one
CID 163257947
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
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
2-[4-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-8-oxo-1,2-dihydropyridazino[3,4-d]pyridazin-3-yl]-2-oxo-1-pyridinyl]acetamide
CID 167022731
4-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one
CID 163257491

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](Nc1nn(C)c(=O)c2c1C=C(N1CC(N)C1)NN2)c1cccc(C(F)(F)C#N)c1F.
What is the InChIKey of 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?
The InChIKey is DSQQIFAQSWSKIG-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H21F3N8O/c1-10(12-4-3-5-14(16(12)21)20(22,23)9-24)26-18-13-6-15(31-7-11(25)8-31)27-28-17(13)19(32)30(2)29-18/h3-6,10-11,27-28H,7-8,25H2,1-2H3,(H,26,29)/t10-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 446.44 g/mol, XLogP of 1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163257399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).