ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate

C36H46F3N7O8 — CID 118627176

IUPACditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate
SMILESCC(C)(C)OC(=O)c1cn(C[C@H](F)CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)c2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1
InChIInChI=1S/C36H46F3N7O8/c1-32(2,3)52-29(48)25-20-46(45-42-25)19-21(37)16-36(30(49)53-33(4,5)6,31(50)54-34(7,8)9)26-10-11-27(44-43-26)41-28(47)15-22-14-23(12-13-40-22)51-24-17-35(38,39)18-24/h10-14,20-21,24H,15-19H2,1-9H3,(H,41,44,47)/t21-/m1/s1
InChIKeyWKVGGERYVHWJBV-OAQYLSRUSA-N
MW761.80 g/mol
LogP5.13
Rot. Bonds13

About ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate

ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate (PubChem CID 118627176) has the molecular formula C36H46F3N7O8 and a molecular weight of 761.80 g/mol. Its IUPAC name is ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate
PubChem CID118627176
Molecular FormulaC36H46F3N7O8
Molecular Weight761.80 g/mol
Exact Mass761.34
IUPAC Nameditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate
SMILESCC(C)(C)OC(=O)c1cn(C[C@H](F)CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)c2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1
InChIInChI=1S/C36H46F3N7O8/c1-32(2,3)52-29(48)25-20-46(45-42-25)19-21(37)16-36(30(49)53-33(4,5)6,31(50)54-34(7,8)9)26-10-11-27(44-43-26)41-28(47)15-22-14-23(12-13-40-22)51-24-17-35(38,39)18-24/h10-14,20-21,24H,15-19H2,1-9H3,(H,41,44,47)/t21-/m1/s1
InChIKeyWKVGGERYVHWJBV-OAQYLSRUSA-N
XLogP5.13
TPSA186.61 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.80
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate?
The IUPAC name of ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate (CID 118627176) is ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate is CC(C)(C)OC(=O)c1cn(C[C@H](F)CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)c2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1.
What is the InChIKey of ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate?
The InChIKey is WKVGGERYVHWJBV-OAQYLSRUSA-N. The full InChI is InChI=1S/C36H46F3N7O8/c1-32(2,3)52-29(48)25-20-46(45-42-25)19-21(37)16-36(30(49)53-33(4,5)6,31(50)54-34(7,8)9)26-10-11-27(44-43-26)41-28(47)15-22-14-23(12-13-40-22)51-24-17-35(38,39)18-24/h10-14,20-21,24H,15-19H2,1-9H3,(H,41,44,47)/t21-/m1/s1.
What are the key properties of ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate?
ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate has a molecular weight of 761.80 g/mol, XLogP of 5.13, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate is sourced from PubChem (CID 118627176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).