3-[(1R)-1-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2,5-difluorobenzonitrile

C24H25F2N7O — CID 156527168

IUPAC3-[(1R)-1-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2,5-difluorobenzonitrile
SMILESCc1nnc(N[C@H](C)c2cc(F)cc(C#N)c2F)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12
InChIInChI=1S/C24H25F2N7O/c1-14(19-8-17(25)7-16(10-27)23(19)26)29-24-20-9-22(28-11-21(20)15(2)30-31-24)33-4-3-32-5-6-34-13-18(32)12-33/h7-9,11,14,18H,3-6,12-13H2,1-2H3,(H,29,31)/t14-,18+/m1/s1
InChIKeyQKRCSORFJSHJEH-KDOFPFPSSA-N
MW465.51 g/mol
LogP3.18
Rot. Bonds4

About 3-[(1R)-1-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2,5-difluorobenzonitrile

3-[(1R)-1-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2,5-difluorobenzonitrile (PubChem CID 156527168) has the molecular formula C24H25F2N7O and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-[(1R)-1-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2,5-difluorobenzonitrile
PubChem CID156527168
Molecular FormulaC24H25F2N7O
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Name3-[(1R)-1-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2,5-difluorobenzonitrile
SMILESCc1nnc(N[C@H](C)c2cc(F)cc(C#N)c2F)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12
InChIInChI=1S/C24H25F2N7O/c1-14(19-8-17(25)7-16(10-27)23(19)26)29-24-20-9-22(28-11-21(20)15(2)30-31-24)33-4-3-32-5-6-34-13-18(32)12-33/h7-9,11,14,18H,3-6,12-13H2,1-2H3,(H,29,31)/t14-,18+/m1/s1
InChIKeyQKRCSORFJSHJEH-KDOFPFPSSA-N
XLogP3.18
TPSA90.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(1R)-1-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2,5-difluorobenzonitrile with MolForge

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Related Compounds

7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 159216239
7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 156527074
(1S)-N'-[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]-1-(2,3-difluorophenyl)methanediamine
CID 156526915
3-[(1R)-1-[[7-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 170016746
N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 158039526
3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170111209
3-[(1R)-1-[[7-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 174223521
3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-amine
CID 170114735
3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 176638304
7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 157131728
N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 158316950
2-methyl-3-[(1R)-1-[[4-methyl-7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
CID 176638136

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2,5-difluorobenzonitrile?
The IUPAC name of 3-[(1R)-1-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2,5-difluorobenzonitrile (CID 156527168) is 3-[(1R)-1-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2,5-difluorobenzonitrile.
What is the SMILES notation for 3-[(1R)-1-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2,5-difluorobenzonitrile?
The canonical SMILES for 3-[(1R)-1-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2,5-difluorobenzonitrile is Cc1nnc(N[C@H](C)c2cc(F)cc(C#N)c2F)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12.
What is the InChIKey of 3-[(1R)-1-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2,5-difluorobenzonitrile?
The InChIKey is QKRCSORFJSHJEH-KDOFPFPSSA-N. The full InChI is InChI=1S/C24H25F2N7O/c1-14(19-8-17(25)7-16(10-27)23(19)26)29-24-20-9-22(28-11-21(20)15(2)30-31-24)33-4-3-32-5-6-34-13-18(32)12-33/h7-9,11,14,18H,3-6,12-13H2,1-2H3,(H,29,31)/t14-,18+/m1/s1.
What are the key properties of 3-[(1R)-1-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2,5-difluorobenzonitrile?
3-[(1R)-1-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2,5-difluorobenzonitrile has a molecular weight of 465.51 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2,5-difluorobenzonitrile is sourced from PubChem (CID 156527168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).