(3S,4R)-4-[[7-(5-tert-butyl-2-pyridinyl)-6-chloro-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol

C20H23ClFN5O2 — CID 169116938

IUPAC(3S,4R)-4-[[7-(5-tert-butyl-2-pyridinyl)-6-chloro-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESCC(C)(C)c1ccc(-c2c(Cl)c(F)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)nc1
InChIInChI=1S/C20H23ClFN5O2/c1-20(2,3)11-4-5-13(23-8-11)18-16(21)17(22)14-9-24-19(26-27(14)18)25-12-6-7-29-10-15(12)28/h4-5,8-9,12,15,28H,6-7,10H2,1-3H3,(H,25,26)/t12-,15-/m1/s1
InChIKeyBOQTUXZUANSXRI-IUODEOHRSA-N
MW419.89 g/mol
LogP3.44
Rot. Bonds3

About (3S,4R)-4-[[7-(5-tert-butyl-2-pyridinyl)-6-chloro-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol

(3S,4R)-4-[[7-(5-tert-butyl-2-pyridinyl)-6-chloro-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (PubChem CID 169116938) has the molecular formula C20H23ClFN5O2 and a molecular weight of 419.89 g/mol. Its IUPAC name is (3S,4R)-4-[[7-(5-tert-butyl-2-pyridinyl)-6-chloro-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[7-(5-tert-butyl-2-pyridinyl)-6-chloro-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
PubChem CID169116938
Molecular FormulaC20H23ClFN5O2
Molecular Weight419.89 g/mol
Exact Mass419.15
IUPAC Name(3S,4R)-4-[[7-(5-tert-butyl-2-pyridinyl)-6-chloro-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESCC(C)(C)c1ccc(-c2c(Cl)c(F)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)nc1
InChIInChI=1S/C20H23ClFN5O2/c1-20(2,3)11-4-5-13(23-8-11)18-16(21)17(22)14-9-24-19(26-27(14)18)25-12-6-7-29-10-15(12)28/h4-5,8-9,12,15,28H,6-7,10H2,1-3H3,(H,25,26)/t12-,15-/m1/s1
InChIKeyBOQTUXZUANSXRI-IUODEOHRSA-N
XLogP3.44
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-4-[[7-(5-tert-butyl-2-pyridinyl)-6-chloro-5-fluoropyrrolo[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-[[7-(5-tert-butyl-2-pyridinyl)-6-chloro-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[7-(5-tert-butyl-2-pyridinyl)-6-chloro-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (CID 169116938) is (3S,4R)-4-[[7-(5-tert-butyl-2-pyridinyl)-6-chloro-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-(5-tert-butyl-2-pyridinyl)-6-chloro-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[7-(5-tert-butyl-2-pyridinyl)-6-chloro-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is CC(C)(C)c1ccc(-c2c(Cl)c(F)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)nc1.
What is the InChIKey of (3S,4R)-4-[[7-(5-tert-butyl-2-pyridinyl)-6-chloro-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The InChIKey is BOQTUXZUANSXRI-IUODEOHRSA-N. The full InChI is InChI=1S/C20H23ClFN5O2/c1-20(2,3)11-4-5-13(23-8-11)18-16(21)17(22)14-9-24-19(26-27(14)18)25-12-6-7-29-10-15(12)28/h4-5,8-9,12,15,28H,6-7,10H2,1-3H3,(H,25,26)/t12-,15-/m1/s1.
What are the key properties of (3S,4R)-4-[[7-(5-tert-butyl-2-pyridinyl)-6-chloro-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[7-(5-tert-butyl-2-pyridinyl)-6-chloro-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol has a molecular weight of 419.89 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[7-(5-tert-butyl-2-pyridinyl)-6-chloro-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 169116938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).