1-[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-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol

C27H33F3N6O2 — CID 156527591

IUPAC1-[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-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12
InChIInChI=1S/C27H33F3N6O2/c1-16(19-6-5-7-22(24(19)28)27(29,30)26(3,4)37)32-25-20-12-23(31-13-21(20)17(2)33-34-25)36-9-8-35-10-11-38-15-18(35)14-36/h5-7,12-13,16,18,37H,8-11,14-15H2,1-4H3,(H,32,34)/t16-,18+/m1/s1
InChIKeyNYTQEPRGBQGPSK-AEFFLSMTSA-N
MW530.60 g/mol
LogP4.03
Rot. Bonds6

About 1-[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-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol

1-[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-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 156527591) has the molecular formula C27H33F3N6O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is 1-[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-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[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-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
PubChem CID156527591
Molecular FormulaC27H33F3N6O2
Molecular Weight530.60 g/mol
Exact Mass530.26
IUPAC Name1-[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-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12
InChIInChI=1S/C27H33F3N6O2/c1-16(19-6-5-7-22(24(19)28)27(29,30)26(3,4)37)32-25-20-12-23(31-13-21(20)17(2)33-34-25)36-9-8-35-10-11-38-15-18(35)14-36/h5-7,12-13,16,18,37H,8-11,14-15H2,1-4H3,(H,32,34)/t16-,18+/m1/s1
InChIKeyNYTQEPRGBQGPSK-AEFFLSMTSA-N
XLogP4.03
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[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-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
The IUPAC name of 1-[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-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol (CID 156527591) is 1-[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-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol.
What is the SMILES notation for 1-[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-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
The canonical SMILES for 1-[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-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12.
What is the InChIKey of 1-[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-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
The InChIKey is NYTQEPRGBQGPSK-AEFFLSMTSA-N. The full InChI is InChI=1S/C27H33F3N6O2/c1-16(19-6-5-7-22(24(19)28)27(29,30)26(3,4)37)32-25-20-12-23(31-13-21(20)17(2)33-34-25)36-9-8-35-10-11-38-15-18(35)14-36/h5-7,12-13,16,18,37H,8-11,14-15H2,1-4H3,(H,32,34)/t16-,18+/m1/s1.
What are the key properties of 1-[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-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
1-[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-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 530.60 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol is sourced from PubChem (CID 156527591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).