[(3S,4R)-4-[[5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-6-iodopyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate

C18H23F2IN4O3 — CID 169117141

IUPAC[(3S,4R)-4-[[5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-6-iodopyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1COCC[C@H]1Nc1ncc2c(F)c(I)c(C(C)C(C)(C)F)n2n1
InChIInChI=1S/C18H23F2IN4O3/c1-9(18(3,4)20)16-15(21)14(19)12-7-22-17(24-25(12)16)23-11-5-6-27-8-13(11)28-10(2)26/h7,9,11,13H,5-6,8H2,1-4H3,(H,23,24)/t9?,11-,13-/m1/s1
InChIKeyCLLVQPBAQQAKNY-HRBVQNPCSA-N
MW508.31 g/mol
LogP3.46
Rot. Bonds5

About [(3S,4R)-4-[[5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-6-iodopyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate

[(3S,4R)-4-[[5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-6-iodopyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate (PubChem CID 169117141) has the molecular formula C18H23F2IN4O3 and a molecular weight of 508.31 g/mol. Its IUPAC name is [(3S,4R)-4-[[5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-6-iodopyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-4-[[5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-6-iodopyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate
PubChem CID169117141
Molecular FormulaC18H23F2IN4O3
Molecular Weight508.31 g/mol
Exact Mass508.08
IUPAC Name[(3S,4R)-4-[[5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-6-iodopyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1COCC[C@H]1Nc1ncc2c(F)c(I)c(C(C)C(C)(C)F)n2n1
InChIInChI=1S/C18H23F2IN4O3/c1-9(18(3,4)20)16-15(21)14(19)12-7-22-17(24-25(12)16)23-11-5-6-27-8-13(11)28-10(2)26/h7,9,11,13H,5-6,8H2,1-4H3,(H,23,24)/t9?,11-,13-/m1/s1
InChIKeyCLLVQPBAQQAKNY-HRBVQNPCSA-N
XLogP3.46
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(3S,4R)-4-[[5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-6-iodopyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-[[5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-6-iodopyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate?
The IUPAC name of [(3S,4R)-4-[[5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-6-iodopyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate (CID 169117141) is [(3S,4R)-4-[[5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-6-iodopyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-4-[[5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-6-iodopyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate?
The canonical SMILES for [(3S,4R)-4-[[5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-6-iodopyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate is CC(=O)O[C@@H]1COCC[C@H]1Nc1ncc2c(F)c(I)c(C(C)C(C)(C)F)n2n1.
What is the InChIKey of [(3S,4R)-4-[[5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-6-iodopyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate?
The InChIKey is CLLVQPBAQQAKNY-HRBVQNPCSA-N. The full InChI is InChI=1S/C18H23F2IN4O3/c1-9(18(3,4)20)16-15(21)14(19)12-7-22-17(24-25(12)16)23-11-5-6-27-8-13(11)28-10(2)26/h7,9,11,13H,5-6,8H2,1-4H3,(H,23,24)/t9?,11-,13-/m1/s1.
What are the key properties of [(3S,4R)-4-[[5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-6-iodopyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate?
[(3S,4R)-4-[[5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-6-iodopyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate has a molecular weight of 508.31 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-[[5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-6-iodopyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate is sourced from PubChem (CID 169117141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).