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

C22H25F3N8O — CID 163257680

IUPAC2-[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
SMILESC[C@@H](Nc1nn(C)c(=O)c2c1C=C(N1CCNC(CC#N)C1)NN2)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H25F3N8O/c1-12(14-4-3-5-15(18(14)23)20(24)25)28-21-16-10-17(29-30-19(16)22(34)32(2)31-21)33-9-8-27-13(11-33)6-7-26/h3-5,10,12-13,20,27,29-30H,6,8-9,11H2,1-2H3,(H,28,31)/t12-,13?/m1/s1
InChIKeyQPDNTUMARSPJJW-PZORYLMUSA-N
MW474.49 g/mol
LogP2.45
Rot. Bonds6

About 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

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 (PubChem CID 163257680) has the molecular formula C22H25F3N8O and a molecular weight of 474.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID163257680
Molecular FormulaC22H25F3N8O
Molecular Weight474.49 g/mol
Exact Mass474.21
IUPAC Name2-[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
SMILESC[C@@H](Nc1nn(C)c(=O)c2c1C=C(N1CCNC(CC#N)C1)NN2)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H25F3N8O/c1-12(14-4-3-5-15(18(14)23)20(24)25)28-21-16-10-17(29-30-19(16)22(34)32(2)31-21)33-9-8-27-13(11-33)6-7-26/h3-5,10,12-13,20,27,29-30H,6,8-9,11H2,1-2H3,(H,28,31)/t12-,13?/m1/s1
InChIKeyQPDNTUMARSPJJW-PZORYLMUSA-N
XLogP2.45
TPSA110.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

US20240051956, Example 12
CID 170692848
US20240051956, Example 14
CID 171362570
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
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-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile
CID 163257702
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(4-propan-2-ylpiperazin-1-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one
CID 163257737
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](Nc1nn(C)c(=O)c2c1C=C(N1CCNC(CC#N)C1)NN2)c1cccc(C(F)F)c1F.
What is the InChIKey of 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?
The InChIKey is QPDNTUMARSPJJW-PZORYLMUSA-N. The full InChI is InChI=1S/C22H25F3N8O/c1-12(14-4-3-5-15(18(14)23)20(24)25)28-21-16-10-17(29-30-19(16)22(34)32(2)31-21)33-9-8-27-13(11-33)6-7-26/h3-5,10,12-13,20,27,29-30H,6,8-9,11H2,1-2H3,(H,28,31)/t12-,13?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 474.49 g/mol, XLogP of 2.45, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163257680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).