[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate;7-(6-methoxy-3-pyridinyl)-N-[4-(thiadiazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C33H24F3N11O5S2 — CID 87399319

IUPAC[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate;7-(6-methoxy-3-pyridinyl)-N-[4-(thiadiazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1ccc(-c2ccc3cnc(Nc4ccc(-c5csnn5)cc4)nn23)cn1.COc1ccc(-c2ccc3cnc(OS(=O)(=O)C(F)(F)F)nn23)cn1
InChIInChI=1S/C20H15N7OS.C13H9F3N4O4S/c1-28-19-9-4-14(10-21-19)18-8-7-16-11-22-20(25-27(16)18)23-15-5-2-13(3-6-15)17-12-29-26-24-17;1-23-11-5-2-8(6-17-11)10-4-3-9-7-18-12(19-20(9)10)24-25(21,22)13(14,15)16/h2-12H,1H3,(H,23,25);2-7H,1H3
InChIKeyIACKOELPMVAMGF-UHFFFAOYSA-N
MW775.75 g/mol
LogP6.09
Rot. Bonds9

About [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate;7-(6-methoxy-3-pyridinyl)-N-[4-(thiadiazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate;7-(6-methoxy-3-pyridinyl)-N-[4-(thiadiazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 87399319) has the molecular formula C33H24F3N11O5S2 and a molecular weight of 775.75 g/mol. Its IUPAC name is [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate;7-(6-methoxy-3-pyridinyl)-N-[4-(thiadiazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate;7-(6-methoxy-3-pyridinyl)-N-[4-(thiadiazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID87399319
Molecular FormulaC33H24F3N11O5S2
Molecular Weight775.75 g/mol
Exact Mass775.14
IUPAC Name[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate;7-(6-methoxy-3-pyridinyl)-N-[4-(thiadiazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1ccc(-c2ccc3cnc(Nc4ccc(-c5csnn5)cc4)nn23)cn1.COc1ccc(-c2ccc3cnc(OS(=O)(=O)C(F)(F)F)nn23)cn1
InChIInChI=1S/C20H15N7OS.C13H9F3N4O4S/c1-28-19-9-4-14(10-21-19)18-8-7-16-11-22-20(25-27(16)18)23-15-5-2-13(3-6-15)17-12-29-26-24-17;1-23-11-5-2-8(6-17-11)10-4-3-9-7-18-12(19-20(9)10)24-25(21,22)13(14,15)16/h2-12H,1H3,(H,23,25);2-7H,1H3
InChIKeyIACKOELPMVAMGF-UHFFFAOYSA-N
XLogP6.09
TPSA185.80 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.75
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate;7-(6-methoxy-3-pyridinyl)-N-[4-(thiadiazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate;7-(6-methoxy-3-pyridinyl)-N-[4-(thiadiazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate;7-(6-methoxy-3-pyridinyl)-N-[4-(thiadiazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 87399319) is [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate;7-(6-methoxy-3-pyridinyl)-N-[4-(thiadiazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate;7-(6-methoxy-3-pyridinyl)-N-[4-(thiadiazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate;7-(6-methoxy-3-pyridinyl)-N-[4-(thiadiazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1ccc(-c2ccc3cnc(Nc4ccc(-c5csnn5)cc4)nn23)cn1.COc1ccc(-c2ccc3cnc(OS(=O)(=O)C(F)(F)F)nn23)cn1.
What is the InChIKey of [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate;7-(6-methoxy-3-pyridinyl)-N-[4-(thiadiazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is IACKOELPMVAMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7OS.C13H9F3N4O4S/c1-28-19-9-4-14(10-21-19)18-8-7-16-11-22-20(25-27(16)18)23-15-5-2-13(3-6-15)17-12-29-26-24-17;1-23-11-5-2-8(6-17-11)10-4-3-9-7-18-12(19-20(9)10)24-25(21,22)13(14,15)16/h2-12H,1H3,(H,23,25);2-7H,1H3.
What are the key properties of [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate;7-(6-methoxy-3-pyridinyl)-N-[4-(thiadiazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate;7-(6-methoxy-3-pyridinyl)-N-[4-(thiadiazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 775.75 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate;7-(6-methoxy-3-pyridinyl)-N-[4-(thiadiazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 87399319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).