(2R)-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid

C32H38F3N7O8 — CID 141487608

IUPAC(2R)-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid
SMILESCC(C)(C)OC(=O)c1cn(CC(F)C[C@@](C(=O)O)(C(=O)OC(C)(C)C)c2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1
InChIInChI=1S/C32H38F3N7O8/c1-29(2,3)49-26(44)22-17-42(41-38-22)16-18(33)13-32(27(45)46,28(47)50-30(4,5)6)23-7-8-24(40-39-23)37-25(43)12-19-11-20(9-10-36-19)48-21-14-31(34,35)15-21/h7-11,17-18,21H,12-16H2,1-6H3,(H,45,46)(H,37,40,43)/t18?,32-/m1/s1
InChIKeyWIRPZOLABGGLGW-PIXNURIUSA-N
MW705.69 g/mol
LogP3.87
Rot. Bonds13

About (2R)-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid

(2R)-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid (PubChem CID 141487608) has the molecular formula C32H38F3N7O8 and a molecular weight of 705.69 g/mol. Its IUPAC name is (2R)-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid
PubChem CID141487608
Molecular FormulaC32H38F3N7O8
Molecular Weight705.69 g/mol
Exact Mass705.27
IUPAC Name(2R)-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid
SMILESCC(C)(C)OC(=O)c1cn(CC(F)C[C@@](C(=O)O)(C(=O)OC(C)(C)C)c2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1
InChIInChI=1S/C32H38F3N7O8/c1-29(2,3)49-26(44)22-17-42(41-38-22)16-18(33)13-32(27(45)46,28(47)50-30(4,5)6)23-7-8-24(40-39-23)37-25(43)12-19-11-20(9-10-36-19)48-21-14-31(34,35)15-21/h7-11,17-18,21H,12-16H2,1-6H3,(H,45,46)(H,37,40,43)/t18?,32-/m1/s1
InChIKeyWIRPZOLABGGLGW-PIXNURIUSA-N
XLogP3.87
TPSA197.61 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.69
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R)-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid with MolForge

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Related Compounds

1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyridin-2-yl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 118627280
1-(4-(6-(2-(4-cyclobutoxypyridin-2-yl)acetamido)pyridazin-3-yl)butyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 118626788
US10344025, Example 261
CID 118626792
US10344025, Example 272
CID 118626799
US10344025, Example 225
CID 118640350
IPN60090 dihydrochloride
CID 129244299
US10344025, Example 252
CID 118626785
US10344025, Example 251
CID 118626796
US10344025, Example 262
CID 118627208
US10344025, Example 269
CID 118627224
US10344025, Example 245
CID 118627258
US10344025, Example 202
CID 118640348

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid?
The IUPAC name of (2R)-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid (CID 141487608) is (2R)-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid.
What is the SMILES notation for (2R)-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid?
The canonical SMILES for (2R)-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid is CC(C)(C)OC(=O)c1cn(CC(F)C[C@@](C(=O)O)(C(=O)OC(C)(C)C)c2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1.
What is the InChIKey of (2R)-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid?
The InChIKey is WIRPZOLABGGLGW-PIXNURIUSA-N. The full InChI is InChI=1S/C32H38F3N7O8/c1-29(2,3)49-26(44)22-17-42(41-38-22)16-18(33)13-32(27(45)46,28(47)50-30(4,5)6)23-7-8-24(40-39-23)37-25(43)12-19-11-20(9-10-36-19)48-21-14-31(34,35)15-21/h7-11,17-18,21H,12-16H2,1-6H3,(H,45,46)(H,37,40,43)/t18?,32-/m1/s1.
What are the key properties of (2R)-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid?
(2R)-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid has a molecular weight of 705.69 g/mol, XLogP of 3.87, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid is sourced from PubChem (CID 141487608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).