[(3S,4R)-4-[(7-butan-2-yl-6-cyano-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]oxan-3-yl] acetate

C18H22FN5O3 — CID 169117821

IUPAC[(3S,4R)-4-[(7-butan-2-yl-6-cyano-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]oxan-3-yl] acetate
SMILESCCC(C)c1c(C#N)c(F)c2cnc(N[C@@H]3CCOC[C@H]3OC(C)=O)nn12
InChIInChI=1S/C18H22FN5O3/c1-4-10(2)17-12(7-20)16(19)14-8-21-18(23-24(14)17)22-13-5-6-26-9-15(13)27-11(3)25/h8,10,13,15H,4-6,9H2,1-3H3,(H,22,23)/t10?,13-,15-/m1/s1
InChIKeyVMOBAFYJLIUSIH-SKNXHYNKSA-N
MW375.40 g/mol
LogP2.39
Rot. Bonds5

About [(3S,4R)-4-[(7-butan-2-yl-6-cyano-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]oxan-3-yl] acetate

[(3S,4R)-4-[(7-butan-2-yl-6-cyano-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]oxan-3-yl] acetate (PubChem CID 169117821) has the molecular formula C18H22FN5O3 and a molecular weight of 375.40 g/mol. Its IUPAC name is [(3S,4R)-4-[(7-butan-2-yl-6-cyano-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-4-[(7-butan-2-yl-6-cyano-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]oxan-3-yl] acetate
PubChem CID169117821
Molecular FormulaC18H22FN5O3
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name[(3S,4R)-4-[(7-butan-2-yl-6-cyano-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]oxan-3-yl] acetate
SMILESCCC(C)c1c(C#N)c(F)c2cnc(N[C@@H]3CCOC[C@H]3OC(C)=O)nn12
InChIInChI=1S/C18H22FN5O3/c1-4-10(2)17-12(7-20)16(19)14-8-21-18(23-24(14)17)22-13-5-6-26-9-15(13)27-11(3)25/h8,10,13,15H,4-6,9H2,1-3H3,(H,22,23)/t10?,13-,15-/m1/s1
InChIKeyVMOBAFYJLIUSIH-SKNXHYNKSA-N
XLogP2.39
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S,4R)-4-[(7-butan-2-yl-6-cyano-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-butan-2-yl-6-cyano-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]oxan-3-yl] acetate?
The IUPAC name of [(3S,4R)-4-[(7-butan-2-yl-6-cyano-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]oxan-3-yl] acetate (CID 169117821) is [(3S,4R)-4-[(7-butan-2-yl-6-cyano-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-butan-2-yl-6-cyano-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]oxan-3-yl] acetate?
The canonical SMILES for [(3S,4R)-4-[(7-butan-2-yl-6-cyano-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]oxan-3-yl] acetate is CCC(C)c1c(C#N)c(F)c2cnc(N[C@@H]3CCOC[C@H]3OC(C)=O)nn12.
What is the InChIKey of [(3S,4R)-4-[(7-butan-2-yl-6-cyano-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]oxan-3-yl] acetate?
The InChIKey is VMOBAFYJLIUSIH-SKNXHYNKSA-N. The full InChI is InChI=1S/C18H22FN5O3/c1-4-10(2)17-12(7-20)16(19)14-8-21-18(23-24(14)17)22-13-5-6-26-9-15(13)27-11(3)25/h8,10,13,15H,4-6,9H2,1-3H3,(H,22,23)/t10?,13-,15-/m1/s1.
What are the key properties of [(3S,4R)-4-[(7-butan-2-yl-6-cyano-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]oxan-3-yl] acetate?
[(3S,4R)-4-[(7-butan-2-yl-6-cyano-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]oxan-3-yl] acetate has a molecular weight of 375.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-[(7-butan-2-yl-6-cyano-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]oxan-3-yl] acetate is sourced from PubChem (CID 169117821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).