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

C37H48F3N7O8 — CID 129244452

IUPACditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate
SMILESCc1cc(OC2CC(F)(F)C2)cc(CC(=O)Nc2ccc(C(CC(F)Cn3cc(C(=O)OC(C)(C)C)nn3)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn2)n1
InChIInChI=1S/C37H48F3N7O8/c1-21-13-24(52-25-17-36(39,40)18-25)14-23(41-21)15-29(48)42-28-12-11-27(44-45-28)37(31(50)54-34(5,6)7,32(51)55-35(8,9)10)16-22(38)19-47-20-26(43-46-47)30(49)53-33(2,3)4/h11-14,20,22,25H,15-19H2,1-10H3,(H,42,45,48)
InChIKeyVJSSKIGGEWYJLJ-UHFFFAOYSA-N
MW775.83 g/mol
LogP5.43
Rot. Bonds13

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

ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate (PubChem CID 129244452) has the molecular formula C37H48F3N7O8 and a molecular weight of 775.83 g/mol. Its IUPAC name is ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[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-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate
PubChem CID129244452
Molecular FormulaC37H48F3N7O8
Molecular Weight775.83 g/mol
Exact Mass775.35
IUPAC Nameditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate
SMILESCc1cc(OC2CC(F)(F)C2)cc(CC(=O)Nc2ccc(C(CC(F)Cn3cc(C(=O)OC(C)(C)C)nn3)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn2)n1
InChIInChI=1S/C37H48F3N7O8/c1-21-13-24(52-25-17-36(39,40)18-25)14-23(41-21)15-29(48)42-28-12-11-27(44-45-28)37(31(50)54-34(5,6)7,32(51)55-35(8,9)10)16-22(38)19-47-20-26(43-46-47)30(49)53-33(2,3)4/h11-14,20,22,25H,15-19H2,1-10H3,(H,42,45,48)
InChIKeyVJSSKIGGEWYJLJ-UHFFFAOYSA-N
XLogP5.43
TPSA186.61 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.83
LogP ≤ 55.43
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-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[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-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[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-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate (CID 129244452) is ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[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-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[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-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate is Cc1cc(OC2CC(F)(F)C2)cc(CC(=O)Nc2ccc(C(CC(F)Cn3cc(C(=O)OC(C)(C)C)nn3)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn2)n1.
What is the InChIKey of ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate?
The InChIKey is VJSSKIGGEWYJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F3N7O8/c1-21-13-24(52-25-17-36(39,40)18-25)14-23(41-21)15-29(48)42-28-12-11-27(44-45-28)37(31(50)54-34(5,6)7,32(51)55-35(8,9)10)16-22(38)19-47-20-26(43-46-47)30(49)53-33(2,3)4/h11-14,20,22,25H,15-19H2,1-10H3,(H,42,45,48).
What are the key properties of ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate?
ditert-butyl 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate has a molecular weight of 775.83 g/mol, XLogP of 5.43, 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-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioate is sourced from PubChem (CID 129244452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).