7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine

C25H28F4N6O — CID 156527336

IUPAC7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCOC[C@@H]5C4)cc23)cc(F)cc1C(F)(F)F
InChIInChI=1S/C25H28F4N6O/c1-14-19(8-17(26)9-22(14)25(27,28)29)15(2)31-24-20-10-23(30-11-21(20)16(3)32-33-24)35-5-4-34-6-7-36-13-18(34)12-35/h8-11,15,18H,4-7,12-13H2,1-3H3,(H,31,33)/t15-,18+/m1/s1
InChIKeyODYUKXSOMHCIHP-QAPCUYQASA-N
MW504.53 g/mol
LogP4.49
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-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]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-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527336) has the molecular formula C25H28F4N6O and a molecular weight of 504.53 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-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]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-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
PubChem CID156527336
Molecular FormulaC25H28F4N6O
Molecular Weight504.53 g/mol
Exact Mass504.23
IUPAC Name7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCOC[C@@H]5C4)cc23)cc(F)cc1C(F)(F)F
InChIInChI=1S/C25H28F4N6O/c1-14-19(8-17(26)9-22(14)25(27,28)29)15(2)31-24-20-10-23(30-11-21(20)16(3)32-33-24)35-5-4-34-6-7-36-13-18(34)12-35/h8-11,15,18H,4-7,12-13H2,1-3H3,(H,31,33)/t15-,18+/m1/s1
InChIKeyODYUKXSOMHCIHP-QAPCUYQASA-N
XLogP4.49
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]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-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]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-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine (CID 156527336) is 7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]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-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]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-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine is Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCN5CCOC[C@@H]5C4)cc23)cc(F)cc1C(F)(F)F.
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-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is ODYUKXSOMHCIHP-QAPCUYQASA-N. The full InChI is InChI=1S/C25H28F4N6O/c1-14-19(8-17(26)9-22(14)25(27,28)29)15(2)31-24-20-10-23(30-11-21(20)16(3)32-33-24)35-5-4-34-6-7-36-13-18(34)12-35/h8-11,15,18H,4-7,12-13H2,1-3H3,(H,31,33)/t15-,18+/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-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]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-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 504.53 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156527336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).