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

C16H21FN4O2 — CID 169116947

IUPAC(3S,4R)-4-[[7-(1-ethylcyclopropyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESCCC1(c2cc(F)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)CC1
InChIInChI=1S/C16H21FN4O2/c1-2-16(4-5-16)14-7-10(17)12-8-18-15(20-21(12)14)19-11-3-6-23-9-13(11)22/h7-8,11,13,22H,2-6,9H2,1H3,(H,19,20)/t11-,13-/m1/s1
InChIKeySVDWQIFPAYBYBV-DGCLKSJQSA-N
MW320.37 g/mol
LogP1.87
Rot. Bonds4

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

(3S,4R)-4-[[7-(1-ethylcyclopropyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (PubChem CID 169116947) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is (3S,4R)-4-[[7-(1-ethylcyclopropyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[7-(1-ethylcyclopropyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
PubChem CID169116947
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name(3S,4R)-4-[[7-(1-ethylcyclopropyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESCCC1(c2cc(F)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)CC1
InChIInChI=1S/C16H21FN4O2/c1-2-16(4-5-16)14-7-10(17)12-8-18-15(20-21(12)14)19-11-3-6-23-9-13(11)22/h7-8,11,13,22H,2-6,9H2,1H3,(H,19,20)/t11-,13-/m1/s1
InChIKeySVDWQIFPAYBYBV-DGCLKSJQSA-N
XLogP1.87
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[7-(1-ethylcyclopropyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[7-(1-ethylcyclopropyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (CID 169116947) is (3S,4R)-4-[[7-(1-ethylcyclopropyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[7-(1-ethylcyclopropyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[7-(1-ethylcyclopropyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is CCC1(c2cc(F)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)CC1.
What is the InChIKey of (3S,4R)-4-[[7-(1-ethylcyclopropyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The InChIKey is SVDWQIFPAYBYBV-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H21FN4O2/c1-2-16(4-5-16)14-7-10(17)12-8-18-15(20-21(12)14)19-11-3-6-23-9-13(11)22/h7-8,11,13,22H,2-6,9H2,1H3,(H,19,20)/t11-,13-/m1/s1.
What are the key properties of (3S,4R)-4-[[7-(1-ethylcyclopropyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[7-(1-ethylcyclopropyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol has a molecular weight of 320.37 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[7-(1-ethylcyclopropyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 169116947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).