(3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol

C14H12F4N6O2S — CID 169117758

IUPAC(3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESO[C@@H]1COCC[C@H]1Nc1ncc2c(F)cc(-c3nnc(C(F)(F)F)s3)n2n1
InChIInChI=1S/C14H12F4N6O2S/c15-6-3-8(11-21-22-12(27-11)14(16,17)18)24-9(6)4-19-13(23-24)20-7-1-2-26-5-10(7)25/h3-4,7,10,25H,1-2,5H2,(H,20,23)/t7-,10-/m1/s1
InChIKeyFHRXQRGKKCMVHS-GMSGAONNSA-N
MW404.35 g/mol
LogP1.97
Rot. Bonds3

About (3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol

(3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (PubChem CID 169117758) has the molecular formula C14H12F4N6O2S and a molecular weight of 404.35 g/mol. Its IUPAC name is (3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
PubChem CID169117758
Molecular FormulaC14H12F4N6O2S
Molecular Weight404.35 g/mol
Exact Mass404.07
IUPAC Name(3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESO[C@@H]1COCC[C@H]1Nc1ncc2c(F)cc(-c3nnc(C(F)(F)F)s3)n2n1
InChIInChI=1S/C14H12F4N6O2S/c15-6-3-8(11-21-22-12(27-11)14(16,17)18)24-9(6)4-19-13(23-24)20-7-1-2-26-5-10(7)25/h3-4,7,10,25H,1-2,5H2,(H,20,23)/t7-,10-/m1/s1
InChIKeyFHRXQRGKKCMVHS-GMSGAONNSA-N
XLogP1.97
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (CID 169117758) is (3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is O[C@@H]1COCC[C@H]1Nc1ncc2c(F)cc(-c3nnc(C(F)(F)F)s3)n2n1.
What is the InChIKey of (3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The InChIKey is FHRXQRGKKCMVHS-GMSGAONNSA-N. The full InChI is InChI=1S/C14H12F4N6O2S/c15-6-3-8(11-21-22-12(27-11)14(16,17)18)24-9(6)4-19-13(23-24)20-7-1-2-26-5-10(7)25/h3-4,7,10,25H,1-2,5H2,(H,20,23)/t7-,10-/m1/s1.
What are the key properties of (3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol has a molecular weight of 404.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 169117758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).