1-[(3aR,6aS)-2-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

C26H27F3N6O2 — CID 155770066

IUPAC1-[(3aR,6aS)-2-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CN(c3ccc(CNc4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)cc3)C[C@@H]2C1
InChIInChI=1S/C26H27F3N6O2/c1-17(36)34-12-20-14-35(15-21(20)13-34)22-5-2-18(3-6-22)10-31-24-8-9-25(33-32-24)37-16-19-4-7-23(30-11-19)26(27,28)29/h2-9,11,20-21H,10,12-16H2,1H3,(H,31,32)/t20-,21+
InChIKeyASIUONFMVVKCMU-OYRHEFFESA-N
MW512.54 g/mol
LogP4.00
Rot. Bonds7

About 1-[(3aR,6aS)-2-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

1-[(3aR,6aS)-2-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (PubChem CID 155770066) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-2-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
PubChem CID155770066
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name1-[(3aR,6aS)-2-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CN(c3ccc(CNc4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)cc3)C[C@@H]2C1
InChIInChI=1S/C26H27F3N6O2/c1-17(36)34-12-20-14-35(15-21(20)13-34)22-5-2-18(3-6-22)10-31-24-8-9-25(33-32-24)37-16-19-4-7-23(30-11-19)26(27,28)29/h2-9,11,20-21H,10,12-16H2,1H3,(H,31,32)/t20-,21+
InChIKeyASIUONFMVVKCMU-OYRHEFFESA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The IUPAC name of 1-[(3aR,6aS)-2-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (CID 155770066) is 1-[(3aR,6aS)-2-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-2-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The canonical SMILES for 1-[(3aR,6aS)-2-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is CC(=O)N1C[C@@H]2CN(c3ccc(CNc4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)cc3)C[C@@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-2-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The InChIKey is ASIUONFMVVKCMU-OYRHEFFESA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-17(36)34-12-20-14-35(15-21(20)13-34)22-5-2-18(3-6-22)10-31-24-8-9-25(33-32-24)37-16-19-4-7-23(30-11-19)26(27,28)29/h2-9,11,20-21H,10,12-16H2,1H3,(H,31,32)/t20-,21+.
What are the key properties of 1-[(3aR,6aS)-2-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
1-[(3aR,6aS)-2-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone has a molecular weight of 512.54 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is sourced from PubChem (CID 155770066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).