1-[8-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

C26H27F3N6O2 — CID 155770062

IUPAC1-[8-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCC(=O)N1CC2CCC(C1)N2c1ccc(CNc2ccc(OCc3ccc(C(F)(F)F)nc3)nn2)cc1
InChIInChI=1S/C26H27F3N6O2/c1-17(36)34-14-21-7-8-22(15-34)35(21)20-5-2-18(3-6-20)12-31-24-10-11-25(33-32-24)37-16-19-4-9-23(30-13-19)26(27,28)29/h2-6,9-11,13,21-22H,7-8,12,14-16H2,1H3,(H,31,32)
InChIKeyVQHFXHBCUUQMDI-UHFFFAOYSA-N
MW512.54 g/mol
LogP4.28
Rot. Bonds7

About 1-[8-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

1-[8-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (PubChem CID 155770062) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 1-[8-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.

Molecular Properties

Compound Name1-[8-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
PubChem CID155770062
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name1-[8-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCC(=O)N1CC2CCC(C1)N2c1ccc(CNc2ccc(OCc3ccc(C(F)(F)F)nc3)nn2)cc1
InChIInChI=1S/C26H27F3N6O2/c1-17(36)34-14-21-7-8-22(15-34)35(21)20-5-2-18(3-6-20)12-31-24-10-11-25(33-32-24)37-16-19-4-9-23(30-13-19)26(27,28)29/h2-6,9-11,13,21-22H,7-8,12,14-16H2,1H3,(H,31,32)
InChIKeyVQHFXHBCUUQMDI-UHFFFAOYSA-N
XLogP4.28
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[8-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone with MolForge

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Related Compounds

US11104665, Example 2.1
CID 146503251
US11104665, Example 2.3
CID 146538562
US11104665, Example 1.2
CID 146538577
US11104665, Example 1.5
CID 146538582
1-[4-[4-[(1S)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone
CID 155587423
1-[4-[2-Fluoro-4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone
CID 155587426
1-[4-[4-[1-[[6-[[6-(Trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone
CID 155587433
1-[4-[4-[(1R)-1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone
CID 155587437
1-[4-[4-[1-[[6-[[6-(Trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]ethyl]phenyl]piperazin-1-yl]ethanone
CID 155587445
1-[4-[4-[[[6-[[6-(Difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-2-fluorophenyl]piperazin-1-yl]ethanone
CID 155770087
1-[4-[6-[[[6-[[6-(Difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 155770089
1-[5-[4-[[[6-[[6-(Difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 155770092

Frequently Asked Questions

What is the IUPAC name of 1-[8-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The IUPAC name of 1-[8-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (CID 155770062) is 1-[8-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.
What is the SMILES notation for 1-[8-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The canonical SMILES for 1-[8-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is CC(=O)N1CC2CCC(C1)N2c1ccc(CNc2ccc(OCc3ccc(C(F)(F)F)nc3)nn2)cc1.
What is the InChIKey of 1-[8-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The InChIKey is VQHFXHBCUUQMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-17(36)34-14-21-7-8-22(15-34)35(21)20-5-2-18(3-6-20)12-31-24-10-11-25(33-32-24)37-16-19-4-9-23(30-13-19)26(27,28)29/h2-6,9-11,13,21-22H,7-8,12,14-16H2,1H3,(H,31,32).
What are the key properties of 1-[8-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
1-[8-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone has a molecular weight of 512.54 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is sourced from PubChem (CID 155770062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).