5-fluoro-7-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol

C17H18F4N6O2S — CID 169117064

IUPAC5-fluoro-7-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol
SMILESNc1ncc2c(F)cc(-c3cccc(OC(F)(F)F)n3)n2n1.OC1CCCN(S)C1
InChIInChI=1S/C12H7F4N5O.C5H11NOS/c13-6-4-8(21-9(6)5-18-11(17)20-21)7-2-1-3-10(19-7)22-12(14,15)16;7-5-2-1-3-6(8)4-5/h1-5H,(H2,17,20);5,7-8H,1-4H2
InChIKeyYTSVOOHANIFRQG-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.70
Rot. Bonds2

About 5-fluoro-7-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol

5-fluoro-7-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol (PubChem CID 169117064) has the molecular formula C17H18F4N6O2S and a molecular weight of 446.43 g/mol. Its IUPAC name is 5-fluoro-7-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol.

Molecular Properties

Compound Name5-fluoro-7-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol
PubChem CID169117064
Molecular FormulaC17H18F4N6O2S
Molecular Weight446.43 g/mol
Exact Mass446.11
IUPAC Name5-fluoro-7-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol
SMILESNc1ncc2c(F)cc(-c3cccc(OC(F)(F)F)n3)n2n1.OC1CCCN(S)C1
InChIInChI=1S/C12H7F4N5O.C5H11NOS/c13-6-4-8(21-9(6)5-18-11(17)20-21)7-2-1-3-10(19-7)22-12(14,15)16;7-5-2-1-3-6(8)4-5/h1-5H,(H2,17,20);5,7-8H,1-4H2
InChIKeyYTSVOOHANIFRQG-UHFFFAOYSA-N
XLogP2.70
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol?
The IUPAC name of 5-fluoro-7-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol (CID 169117064) is 5-fluoro-7-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol.
What is the SMILES notation for 5-fluoro-7-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol?
The canonical SMILES for 5-fluoro-7-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol is Nc1ncc2c(F)cc(-c3cccc(OC(F)(F)F)n3)n2n1.OC1CCCN(S)C1.
What is the InChIKey of 5-fluoro-7-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol?
The InChIKey is YTSVOOHANIFRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4N5O.C5H11NOS/c13-6-4-8(21-9(6)5-18-11(17)20-21)7-2-1-3-10(19-7)22-12(14,15)16;7-5-2-1-3-6(8)4-5/h1-5H,(H2,17,20);5,7-8H,1-4H2.
What are the key properties of 5-fluoro-7-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol?
5-fluoro-7-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol has a molecular weight of 446.43 g/mol, XLogP of 2.70, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol is sourced from PubChem (CID 169117064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).