[(3S,4R)-4-[[5-fluoro-7-(3,3,3-trifluoroprop-1-en-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate

C16H16F4N4O3 — CID 169117674

IUPAC[(3S,4R)-4-[[5-fluoro-7-(3,3,3-trifluoroprop-1-en-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate
SMILESC=C(c1cc(F)c2cnc(N[C@@H]3CCOC[C@H]3OC(C)=O)nn12)C(F)(F)F
InChIInChI=1S/C16H16F4N4O3/c1-8(16(18,19)20)12-5-10(17)13-6-21-15(23-24(12)13)22-11-3-4-26-7-14(11)27-9(2)25/h5-6,11,14H,1,3-4,7H2,2H3,(H,22,23)/t11-,14-/m1/s1
InChIKeySJQTYHZKNZRGMN-BXUZGUMPSA-N
MW388.32 g/mol
LogP2.58
Rot. Bonds4

About [(3S,4R)-4-[[5-fluoro-7-(3,3,3-trifluoroprop-1-en-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate

[(3S,4R)-4-[[5-fluoro-7-(3,3,3-trifluoroprop-1-en-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate (PubChem CID 169117674) has the molecular formula C16H16F4N4O3 and a molecular weight of 388.32 g/mol. Its IUPAC name is [(3S,4R)-4-[[5-fluoro-7-(3,3,3-trifluoroprop-1-en-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-4-[[5-fluoro-7-(3,3,3-trifluoroprop-1-en-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate
PubChem CID169117674
Molecular FormulaC16H16F4N4O3
Molecular Weight388.32 g/mol
Exact Mass388.12
IUPAC Name[(3S,4R)-4-[[5-fluoro-7-(3,3,3-trifluoroprop-1-en-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate
SMILESC=C(c1cc(F)c2cnc(N[C@@H]3CCOC[C@H]3OC(C)=O)nn12)C(F)(F)F
InChIInChI=1S/C16H16F4N4O3/c1-8(16(18,19)20)12-5-10(17)13-6-21-15(23-24(12)13)22-11-3-4-26-7-14(11)27-9(2)25/h5-6,11,14H,1,3-4,7H2,2H3,(H,22,23)/t11-,14-/m1/s1
InChIKeySJQTYHZKNZRGMN-BXUZGUMPSA-N
XLogP2.58
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S,4R)-4-[[5-fluoro-7-(3,3,3-trifluoroprop-1-en-2-yl)pyrrolo[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-(3,3,3-trifluoroprop-1-en-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate?
The IUPAC name of [(3S,4R)-4-[[5-fluoro-7-(3,3,3-trifluoroprop-1-en-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate (CID 169117674) is [(3S,4R)-4-[[5-fluoro-7-(3,3,3-trifluoroprop-1-en-2-yl)pyrrolo[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-(3,3,3-trifluoroprop-1-en-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate?
The canonical SMILES for [(3S,4R)-4-[[5-fluoro-7-(3,3,3-trifluoroprop-1-en-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate is C=C(c1cc(F)c2cnc(N[C@@H]3CCOC[C@H]3OC(C)=O)nn12)C(F)(F)F.
What is the InChIKey of [(3S,4R)-4-[[5-fluoro-7-(3,3,3-trifluoroprop-1-en-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate?
The InChIKey is SJQTYHZKNZRGMN-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H16F4N4O3/c1-8(16(18,19)20)12-5-10(17)13-6-21-15(23-24(12)13)22-11-3-4-26-7-14(11)27-9(2)25/h5-6,11,14H,1,3-4,7H2,2H3,(H,22,23)/t11-,14-/m1/s1.
What are the key properties of [(3S,4R)-4-[[5-fluoro-7-(3,3,3-trifluoroprop-1-en-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate?
[(3S,4R)-4-[[5-fluoro-7-(3,3,3-trifluoroprop-1-en-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate has a molecular weight of 388.32 g/mol, XLogP of 2.58, 4 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-(3,3,3-trifluoroprop-1-en-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate is sourced from PubChem (CID 169117674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).