7-(6-methoxy-3-pyridinyl)-N-[3-methyl-4-(1-methylpiperidin-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

C38H37F3N10O5S — CID 87398583

IUPAC7-(6-methoxy-3-pyridinyl)-N-[3-methyl-4-(1-methylpiperidin-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
SMILESCOc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(C)CC5)c(C)c4)nn23)cn1.COc1ccc(-c2ccc3cnc(OS(=O)(=O)C(F)(F)F)nn23)cn1
InChIInChI=1S/C25H28N6O.C13H9F3N4O4S/c1-17-14-20(5-7-22(17)18-10-12-30(2)13-11-18)28-25-27-16-21-6-8-23(31(21)29-25)19-4-9-24(32-3)26-15-19;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/h4-9,14-16,18H,10-13H2,1-3H3,(H,28,29);2-7H,1H3
InChIKeyKAOSGYOFVRFVEH-UHFFFAOYSA-N
MW802.84 g/mol
LogP6.69
Rot. Bonds9

About 7-(6-methoxy-3-pyridinyl)-N-[3-methyl-4-(1-methylpiperidin-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-[3-methyl-4-(1-methylpiperidin-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 (PubChem CID 87398583) has the molecular formula C38H37F3N10O5S and a molecular weight of 802.84 g/mol. Its IUPAC name is 7-(6-methoxy-3-pyridinyl)-N-[3-methyl-4-(1-methylpiperidin-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.

Molecular Properties

Compound Name7-(6-methoxy-3-pyridinyl)-N-[3-methyl-4-(1-methylpiperidin-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
PubChem CID87398583
Molecular FormulaC38H37F3N10O5S
Molecular Weight802.84 g/mol
Exact Mass802.26
IUPAC Name7-(6-methoxy-3-pyridinyl)-N-[3-methyl-4-(1-methylpiperidin-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
SMILESCOc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(C)CC5)c(C)c4)nn23)cn1.COc1ccc(-c2ccc3cnc(OS(=O)(=O)C(F)(F)F)nn23)cn1
InChIInChI=1S/C25H28N6O.C13H9F3N4O4S/c1-17-14-20(5-7-22(17)18-10-12-30(2)13-11-18)28-25-27-16-21-6-8-23(31(21)29-25)19-4-9-24(32-3)26-15-19;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/h4-9,14-16,18H,10-13H2,1-3H3,(H,28,29);2-7H,1H3
InChIKeyKAOSGYOFVRFVEH-UHFFFAOYSA-N
XLogP6.69
TPSA163.26 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.84
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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)-N-[3-methyl-4-(1-methylpiperidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(6-methoxy-3-pyridinyl)-N-[3-methyl-4-(1-methylpiperidin-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?
The IUPAC name of 7-(6-methoxy-3-pyridinyl)-N-[3-methyl-4-(1-methylpiperidin-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 (CID 87398583) is 7-(6-methoxy-3-pyridinyl)-N-[3-methyl-4-(1-methylpiperidin-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.
What is the SMILES notation for 7-(6-methoxy-3-pyridinyl)-N-[3-methyl-4-(1-methylpiperidin-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?
The canonical SMILES for 7-(6-methoxy-3-pyridinyl)-N-[3-methyl-4-(1-methylpiperidin-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 is COc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(C)CC5)c(C)c4)nn23)cn1.COc1ccc(-c2ccc3cnc(OS(=O)(=O)C(F)(F)F)nn23)cn1.
What is the InChIKey of 7-(6-methoxy-3-pyridinyl)-N-[3-methyl-4-(1-methylpiperidin-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?
The InChIKey is KAOSGYOFVRFVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O.C13H9F3N4O4S/c1-17-14-20(5-7-22(17)18-10-12-30(2)13-11-18)28-25-27-16-21-6-8-23(31(21)29-25)19-4-9-24(32-3)26-15-19;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/h4-9,14-16,18H,10-13H2,1-3H3,(H,28,29);2-7H,1H3.
What are the key properties of 7-(6-methoxy-3-pyridinyl)-N-[3-methyl-4-(1-methylpiperidin-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-[3-methyl-4-(1-methylpiperidin-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 has a molecular weight of 802.84 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-methoxy-3-pyridinyl)-N-[3-methyl-4-(1-methylpiperidin-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 is sourced from PubChem (CID 87398583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).