[(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate

C19H25FN4O3 — CID 169117969

IUPAC[(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate
SMILESCCC1(c2cc(F)c3cnc(N[C@@H]4CCOC[C@H]4OC(C)=O)nn23)CCC1
InChIInChI=1S/C19H25FN4O3/c1-3-19(6-4-7-19)17-9-13(20)15-10-21-18(23-24(15)17)22-14-5-8-26-11-16(14)27-12(2)25/h9-10,14,16H,3-8,11H2,1-2H3,(H,22,23)/t14-,16-/m1/s1
InChIKeyDQCYAIHEUIOAOL-GDBMZVCRSA-N
MW376.43 g/mol
LogP2.83
Rot. Bonds5

About [(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate

[(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate (PubChem CID 169117969) has the molecular formula C19H25FN4O3 and a molecular weight of 376.43 g/mol. Its IUPAC name is [(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate
PubChem CID169117969
Molecular FormulaC19H25FN4O3
Molecular Weight376.43 g/mol
Exact Mass376.19
IUPAC Name[(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate
SMILESCCC1(c2cc(F)c3cnc(N[C@@H]4CCOC[C@H]4OC(C)=O)nn23)CCC1
InChIInChI=1S/C19H25FN4O3/c1-3-19(6-4-7-19)17-9-13(20)15-10-21-18(23-24(15)17)22-14-5-8-26-11-16(14)27-12(2)25/h9-10,14,16H,3-8,11H2,1-2H3,(H,22,23)/t14-,16-/m1/s1
InChIKeyDQCYAIHEUIOAOL-GDBMZVCRSA-N
XLogP2.83
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[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-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate?
The IUPAC name of [(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate (CID 169117969) is [(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate?
The canonical SMILES for [(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate is CCC1(c2cc(F)c3cnc(N[C@@H]4CCOC[C@H]4OC(C)=O)nn23)CCC1.
What is the InChIKey of [(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate?
The InChIKey is DQCYAIHEUIOAOL-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H25FN4O3/c1-3-19(6-4-7-19)17-9-13(20)15-10-21-18(23-24(15)17)22-14-5-8-26-11-16(14)27-12(2)25/h9-10,14,16H,3-8,11H2,1-2H3,(H,22,23)/t14-,16-/m1/s1.
What are the key properties of [(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate?
[(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate has a molecular weight of 376.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate is sourced from PubChem (CID 169117969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).