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

C20H21F4N5O2 — CID 169116927

IUPAC(3S,4R)-4-[[5-fluoro-7-[5-(1,1,2-trifluoro-2-methylpropyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESCC(C)(F)C(F)(F)c1ccc(-c2cc(F)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)nc1
InChIInChI=1S/C20H21F4N5O2/c1-19(2,22)20(23,24)11-3-4-13(25-8-11)15-7-12(21)16-9-26-18(28-29(15)16)27-14-5-6-31-10-17(14)30/h3-4,7-9,14,17,30H,5-6,10H2,1-2H3,(H,27,28)/t14-,17-/m1/s1
InChIKeyFKQVMAXAQVWTGF-RHSMWYFYSA-N
MW439.41 g/mol
LogP3.33
Rot. Bonds5

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

(3S,4R)-4-[[5-fluoro-7-[5-(1,1,2-trifluoro-2-methylpropyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (PubChem CID 169116927) has the molecular formula C20H21F4N5O2 and a molecular weight of 439.41 g/mol. Its IUPAC name is (3S,4R)-4-[[5-fluoro-7-[5-(1,1,2-trifluoro-2-methylpropyl)-2-pyridinyl]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-(1,1,2-trifluoro-2-methylpropyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
PubChem CID169116927
Molecular FormulaC20H21F4N5O2
Molecular Weight439.41 g/mol
Exact Mass439.16
IUPAC Name(3S,4R)-4-[[5-fluoro-7-[5-(1,1,2-trifluoro-2-methylpropyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESCC(C)(F)C(F)(F)c1ccc(-c2cc(F)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)nc1
InChIInChI=1S/C20H21F4N5O2/c1-19(2,22)20(23,24)11-3-4-13(25-8-11)15-7-12(21)16-9-26-18(28-29(15)16)27-14-5-6-31-10-17(14)30/h3-4,7-9,14,17,30H,5-6,10H2,1-2H3,(H,27,28)/t14-,17-/m1/s1
InChIKeyFKQVMAXAQVWTGF-RHSMWYFYSA-N
XLogP3.33
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-4-[[5-fluoro-7-[5-(1,1,2-trifluoro-2-methylpropyl)-2-pyridinyl]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-(1,1,2-trifluoro-2-methylpropyl)-2-pyridinyl]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-(1,1,2-trifluoro-2-methylpropyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (CID 169116927) is (3S,4R)-4-[[5-fluoro-7-[5-(1,1,2-trifluoro-2-methylpropyl)-2-pyridinyl]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-(1,1,2-trifluoro-2-methylpropyl)-2-pyridinyl]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-(1,1,2-trifluoro-2-methylpropyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is CC(C)(F)C(F)(F)c1ccc(-c2cc(F)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)nc1.
What is the InChIKey of (3S,4R)-4-[[5-fluoro-7-[5-(1,1,2-trifluoro-2-methylpropyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The InChIKey is FKQVMAXAQVWTGF-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H21F4N5O2/c1-19(2,22)20(23,24)11-3-4-13(25-8-11)15-7-12(21)16-9-26-18(28-29(15)16)27-14-5-6-31-10-17(14)30/h3-4,7-9,14,17,30H,5-6,10H2,1-2H3,(H,27,28)/t14-,17-/m1/s1.
What are the key properties of (3S,4R)-4-[[5-fluoro-7-[5-(1,1,2-trifluoro-2-methylpropyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[5-fluoro-7-[5-(1,1,2-trifluoro-2-methylpropyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol has a molecular weight of 439.41 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[5-fluoro-7-[5-(1,1,2-trifluoro-2-methylpropyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 169116927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).