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

C23H27F3N8O — CID 156527105

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)n2)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12
InChIInChI=1S/C23H27F3N8O/c1-13-18-10-28-21(34-4-3-33-5-6-35-12-16(33)11-34)9-17(18)22(32-31-13)29-14(2)19-7-15(27)8-20(30-19)23(24,25)26/h7-10,14,16H,3-6,11-12H2,1-2H3,(H2,27,30)(H,29,32)/t14-,16+/m1/s1
InChIKeyLGXSHYAKWRGLEZ-ZBFHGGJFSA-N
MW488.52 g/mol
LogP3.02
Rot. Bonds4

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

7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527105) has the molecular formula C23H27F3N8O and a molecular weight of 488.52 g/mol. Its IUPAC name is 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
PubChem CID156527105
Molecular FormulaC23H27F3N8O
Molecular Weight488.52 g/mol
Exact Mass488.23
IUPAC Name7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)n2)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12
InChIInChI=1S/C23H27F3N8O/c1-13-18-10-28-21(34-4-3-33-5-6-35-12-16(33)11-34)9-17(18)22(32-31-13)29-14(2)19-7-15(27)8-20(30-19)23(24,25)26/h7-10,14,16H,3-6,11-12H2,1-2H3,(H2,27,30)(H,29,32)/t14-,16+/m1/s1
InChIKeyLGXSHYAKWRGLEZ-ZBFHGGJFSA-N
XLogP3.02
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine (CID 156527105) is 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine is Cc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)n2)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12.
What is the InChIKey of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is LGXSHYAKWRGLEZ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H27F3N8O/c1-13-18-10-28-21(34-4-3-33-5-6-35-12-16(33)11-34)9-17(18)22(32-31-13)29-14(2)19-7-15(27)8-20(30-19)23(24,25)26/h7-10,14,16H,3-6,11-12H2,1-2H3,(H2,27,30)(H,29,32)/t14-,16+/m1/s1.
What are the key properties of 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 488.52 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156527105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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