N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine;[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate

C37H33F3N8O5S — CID 87399754

IUPACN-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine;[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
SMILESCOc1ccccc1-c1ccc2cnc(Nc3ccc4c(c3)N(C)CCC4)nn12.COc1ccccc1-c1ccc2cnc(OS(=O)(=O)C(F)(F)F)nn12
InChIInChI=1S/C23H23N5O.C14H10F3N3O4S/c1-27-13-5-6-16-9-10-17(14-21(16)27)25-23-24-15-18-11-12-20(28(18)26-23)19-7-3-4-8-22(19)29-2;1-23-12-5-3-2-4-10(12)11-7-6-9-8-18-13(19-20(9)11)24-25(21,22)14(15,16)17/h3-4,7-12,14-15H,5-6,13H2,1-2H3,(H,25,26);2-8H,1H3
InChIKeyXBELTEBDXQBWGE-UHFFFAOYSA-N
MW758.78 g/mol
LogP7.16
Rot. Bonds8

About N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine;[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate

N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine;[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate (PubChem CID 87399754) has the molecular formula C37H33F3N8O5S and a molecular weight of 758.78 g/mol. Its IUPAC name is N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine;[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound NameN-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine;[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
PubChem CID87399754
Molecular FormulaC37H33F3N8O5S
Molecular Weight758.78 g/mol
Exact Mass758.22
IUPAC NameN-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine;[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
SMILESCOc1ccccc1-c1ccc2cnc(Nc3ccc4c(c3)N(C)CCC4)nn12.COc1ccccc1-c1ccc2cnc(OS(=O)(=O)C(F)(F)F)nn12
InChIInChI=1S/C23H23N5O.C14H10F3N3O4S/c1-27-13-5-6-16-9-10-17(14-21(16)27)25-23-24-15-18-11-12-20(28(18)26-23)19-7-3-4-8-22(19)29-2;1-23-12-5-3-2-4-10(12)11-7-6-9-8-18-13(19-20(9)11)24-25(21,22)14(15,16)17/h3-4,7-12,14-15H,5-6,13H2,1-2H3,(H,25,26);2-8H,1H3
InChIKeyXBELTEBDXQBWGE-UHFFFAOYSA-N
XLogP7.16
TPSA137.48 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.78
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine;[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine
CID 66712095
2-[7-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 66712389
N-[2-[2-[4-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
CID 67434380
7-(2-methoxyphenyl)-N-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57402936
N-(3-fluoro-4-morpholin-4-ylphenyl)-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710818
7-(2-methoxyphenyl)-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57399415
2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetic acid
CID 66712091
7-(2-methoxyphenyl)-N-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712598
2-[4-cyano-4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 66711909
2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid
CID 66712335
N-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid
CID 66711797
[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
CID 86661684

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine;[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
The IUPAC name of N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine;[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate (CID 87399754) is N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine;[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine;[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine;[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate is COc1ccccc1-c1ccc2cnc(Nc3ccc4c(c3)N(C)CCC4)nn12.COc1ccccc1-c1ccc2cnc(OS(=O)(=O)C(F)(F)F)nn12.
What is the InChIKey of N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine;[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
The InChIKey is XBELTEBDXQBWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O.C14H10F3N3O4S/c1-27-13-5-6-16-9-10-17(14-21(16)27)25-23-24-15-18-11-12-20(28(18)26-23)19-7-3-4-8-22(19)29-2;1-23-12-5-3-2-4-10(12)11-7-6-9-8-18-13(19-20(9)11)24-25(21,22)14(15,16)17/h3-4,7-12,14-15H,5-6,13H2,1-2H3,(H,25,26);2-8H,1H3.
What are the key properties of N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine;[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine;[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate has a molecular weight of 758.78 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-amine;[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87399754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).