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

C21H24FN5O2 — CID 169117050

IUPAC(3S,4R)-4-[[7-[5-(2,2-dimethylcyclopropyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESCC1(C)CC1c1ccc(-c2cc(F)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)nc1
InChIInChI=1S/C21H24FN5O2/c1-21(2)8-13(21)12-3-4-15(23-9-12)17-7-14(22)18-10-24-20(26-27(17)18)25-16-5-6-29-11-19(16)28/h3-4,7,9-10,13,16,19,28H,5-6,8,11H2,1-2H3,(H,25,26)/t13?,16-,19-/m1/s1
InChIKeyIVIJSLVGNZFRRV-FDMCOVCTSA-N
MW397.45 g/mol
LogP3.01
Rot. Bonds4

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

(3S,4R)-4-[[7-[5-(2,2-dimethylcyclopropyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (PubChem CID 169117050) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is (3S,4R)-4-[[7-[5-(2,2-dimethylcyclopropyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[7-[5-(2,2-dimethylcyclopropyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
PubChem CID169117050
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name(3S,4R)-4-[[7-[5-(2,2-dimethylcyclopropyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESCC1(C)CC1c1ccc(-c2cc(F)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)nc1
InChIInChI=1S/C21H24FN5O2/c1-21(2)8-13(21)12-3-4-15(23-9-12)17-7-14(22)18-10-24-20(26-27(17)18)25-16-5-6-29-11-19(16)28/h3-4,7,9-10,13,16,19,28H,5-6,8,11H2,1-2H3,(H,25,26)/t13?,16-,19-/m1/s1
InChIKeyIVIJSLVGNZFRRV-FDMCOVCTSA-N
XLogP3.01
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-4-[[7-[5-(2,2-dimethylcyclopropyl)-2-pyridinyl]-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-(2,2-dimethylcyclopropyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[7-[5-(2,2-dimethylcyclopropyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (CID 169117050) is (3S,4R)-4-[[7-[5-(2,2-dimethylcyclopropyl)-2-pyridinyl]-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-(2,2-dimethylcyclopropyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[7-[5-(2,2-dimethylcyclopropyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is CC1(C)CC1c1ccc(-c2cc(F)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)nc1.
What is the InChIKey of (3S,4R)-4-[[7-[5-(2,2-dimethylcyclopropyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The InChIKey is IVIJSLVGNZFRRV-FDMCOVCTSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-21(2)8-13(21)12-3-4-15(23-9-12)17-7-14(22)18-10-24-20(26-27(17)18)25-16-5-6-29-11-19(16)28/h3-4,7,9-10,13,16,19,28H,5-6,8,11H2,1-2H3,(H,25,26)/t13?,16-,19-/m1/s1.
What are the key properties of (3S,4R)-4-[[7-[5-(2,2-dimethylcyclopropyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[7-[5-(2,2-dimethylcyclopropyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol has a molecular weight of 397.45 g/mol, XLogP of 3.01, 4 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-(2,2-dimethylcyclopropyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 169117050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).