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

C17H15F4N5O3 — CID 170061439

IUPAC(3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESO[C@@H]1COCC[C@H]1Nc1ncc2c(F)cc(-c3ccc(OC(F)(F)F)cn3)n2n1
InChIInChI=1S/C17H15F4N5O3/c18-10-5-13(11-2-1-9(6-22-11)29-17(19,20)21)26-14(10)7-23-16(25-26)24-12-3-4-28-8-15(12)27/h1-2,5-7,12,15,27H,3-4,8H2,(H,24,25)/t12-,15-/m1/s1
InChIKeyZGDZYGVLHMBITQ-IUODEOHRSA-N
MW413.33 g/mol
LogP2.39
Rot. Bonds4

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

(3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (PubChem CID 170061439) has the molecular formula C17H15F4N5O3 and a molecular weight of 413.33 g/mol. Its IUPAC name is (3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethoxy)-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-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
PubChem CID170061439
Molecular FormulaC17H15F4N5O3
Molecular Weight413.33 g/mol
Exact Mass413.11
IUPAC Name(3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESO[C@@H]1COCC[C@H]1Nc1ncc2c(F)cc(-c3ccc(OC(F)(F)F)cn3)n2n1
InChIInChI=1S/C17H15F4N5O3/c18-10-5-13(11-2-1-9(6-22-11)29-17(19,20)21)26-14(10)7-23-16(25-26)24-12-3-4-28-8-15(12)27/h1-2,5-7,12,15,27H,3-4,8H2,(H,24,25)/t12-,15-/m1/s1
InChIKeyZGDZYGVLHMBITQ-IUODEOHRSA-N
XLogP2.39
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethoxy)-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-(trifluoromethoxy)-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-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (CID 170061439) is (3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethoxy)-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-(trifluoromethoxy)-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-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is O[C@@H]1COCC[C@H]1Nc1ncc2c(F)cc(-c3ccc(OC(F)(F)F)cn3)n2n1.
What is the InChIKey of (3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The InChIKey is ZGDZYGVLHMBITQ-IUODEOHRSA-N. The full InChI is InChI=1S/C17H15F4N5O3/c18-10-5-13(11-2-1-9(6-22-11)29-17(19,20)21)26-14(10)7-23-16(25-26)24-12-3-4-28-8-15(12)27/h1-2,5-7,12,15,27H,3-4,8H2,(H,24,25)/t12-,15-/m1/s1.
What are the key properties of (3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol has a molecular weight of 413.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 170061439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).