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

C29H32F3N7O8 — CID 129244542

IUPAC2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioic acid
SMILESCc1cc(OC2CC(F)(F)C2)cc(CC(=O)Nc2ccc(C(C[C@@H](F)Cn3cc(C(=O)OC(C)(C)C)nn3)(C(=O)O)C(=O)O)nn2)n1
InChIInChI=1S/C29H32F3N7O8/c1-15-7-18(46-19-11-28(31,32)12-19)8-17(33-15)9-23(40)34-22-6-5-21(36-37-22)29(25(42)43,26(44)45)10-16(30)13-39-14-20(35-38-39)24(41)47-27(2,3)4/h5-8,14,16,19H,9-13H2,1-4H3,(H,42,43)(H,44,45)(H,34,37,40)/t16-/m1/s1
InChIKeyVYPJVWZPXCFODZ-MRXNPFEDSA-N
MW663.61 g/mol
LogP2.92
Rot. Bonds13

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

2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioic acid (PubChem CID 129244542) has the molecular formula C29H32F3N7O8 and a molecular weight of 663.61 g/mol. Its IUPAC name is 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioic acid.

Molecular Properties

Compound Name2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioic acid
PubChem CID129244542
Molecular FormulaC29H32F3N7O8
Molecular Weight663.61 g/mol
Exact Mass663.23
IUPAC Name2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioic acid
SMILESCc1cc(OC2CC(F)(F)C2)cc(CC(=O)Nc2ccc(C(C[C@@H](F)Cn3cc(C(=O)OC(C)(C)C)nn3)(C(=O)O)C(=O)O)nn2)n1
InChIInChI=1S/C29H32F3N7O8/c1-15-7-18(46-19-11-28(31,32)12-19)8-17(33-15)9-23(40)34-22-6-5-21(36-37-22)29(25(42)43,26(44)45)10-16(30)13-39-14-20(35-38-39)24(41)47-27(2,3)4/h5-8,14,16,19H,9-13H2,1-4H3,(H,42,43)(H,44,45)(H,34,37,40)/t16-/m1/s1
InChIKeyVYPJVWZPXCFODZ-MRXNPFEDSA-N
XLogP2.92
TPSA208.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.61
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioic acid?
The IUPAC name of 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioic acid (CID 129244542) is 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioic acid.
What is the SMILES notation for 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioic acid?
The canonical SMILES for 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioic acid is Cc1cc(OC2CC(F)(F)C2)cc(CC(=O)Nc2ccc(C(C[C@@H](F)Cn3cc(C(=O)OC(C)(C)C)nn3)(C(=O)O)C(=O)O)nn2)n1.
What is the InChIKey of 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioic acid?
The InChIKey is VYPJVWZPXCFODZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H32F3N7O8/c1-15-7-18(46-19-11-28(31,32)12-19)8-17(33-15)9-23(40)34-22-6-5-21(36-37-22)29(25(42)43,26(44)45)10-16(30)13-39-14-20(35-38-39)24(41)47-27(2,3)4/h5-8,14,16,19H,9-13H2,1-4H3,(H,42,43)(H,44,45)(H,34,37,40)/t16-/m1/s1.
What are the key properties of 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioic acid?
2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioic acid has a molecular weight of 663.61 g/mol, XLogP of 2.92, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-[(2R)-2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]propyl]propanedioic acid is sourced from PubChem (CID 129244542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).