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

C14H16F4N4O2 — CID 169117997

IUPAC(3S,4R)-4-[[5-fluoro-7-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESC[C@H](c1cc(F)c2cnc(N[C@@H]3CCOC[C@H]3O)nn12)C(F)(F)F
InChIInChI=1S/C14H16F4N4O2/c1-7(14(16,17)18)10-4-8(15)11-5-19-13(21-22(10)11)20-9-2-3-24-6-12(9)23/h4-5,7,9,12,23H,2-3,6H2,1H3,(H,20,21)/t7-,9-,12-/m1/s1
InChIKeyGTWXOTOOENJGPP-JWKOBGCHSA-N
MW348.30 g/mol
LogP2.10
Rot. Bonds3

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

(3S,4R)-4-[[5-fluoro-7-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (PubChem CID 169117997) has the molecular formula C14H16F4N4O2 and a molecular weight of 348.30 g/mol. Its IUPAC name is (3S,4R)-4-[[5-fluoro-7-[(2R)-1,1,1-trifluoropropan-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-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
PubChem CID169117997
Molecular FormulaC14H16F4N4O2
Molecular Weight348.30 g/mol
Exact Mass348.12
IUPAC Name(3S,4R)-4-[[5-fluoro-7-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESC[C@H](c1cc(F)c2cnc(N[C@@H]3CCOC[C@H]3O)nn12)C(F)(F)F
InChIInChI=1S/C14H16F4N4O2/c1-7(14(16,17)18)10-4-8(15)11-5-19-13(21-22(10)11)20-9-2-3-24-6-12(9)23/h4-5,7,9,12,23H,2-3,6H2,1H3,(H,20,21)/t7-,9-,12-/m1/s1
InChIKeyGTWXOTOOENJGPP-JWKOBGCHSA-N
XLogP2.10
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-4-[[5-fluoro-7-[(2R)-1,1,1-trifluoropropan-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-[(2R)-1,1,1-trifluoropropan-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-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (CID 169117997) is (3S,4R)-4-[[5-fluoro-7-[(2R)-1,1,1-trifluoropropan-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-[(2R)-1,1,1-trifluoropropan-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-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is C[C@H](c1cc(F)c2cnc(N[C@@H]3CCOC[C@H]3O)nn12)C(F)(F)F.
What is the InChIKey of (3S,4R)-4-[[5-fluoro-7-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The InChIKey is GTWXOTOOENJGPP-JWKOBGCHSA-N. The full InChI is InChI=1S/C14H16F4N4O2/c1-7(14(16,17)18)10-4-8(15)11-5-19-13(21-22(10)11)20-9-2-3-24-6-12(9)23/h4-5,7,9,12,23H,2-3,6H2,1H3,(H,20,21)/t7-,9-,12-/m1/s1.
What are the key properties of (3S,4R)-4-[[5-fluoro-7-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[5-fluoro-7-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol has a molecular weight of 348.30 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[5-fluoro-7-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 169117997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).