3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]pyrrolidine-1-sulfonic acid

C25H23N7O4S — CID 123874144

IUPAC3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]pyrrolidine-1-sulfonic acid
SMILESNc1ncnn2c(C(=O)C3CCN(S(=O)(=O)O)C3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C25H23N7O4S/c26-25-23-20(17-6-7-18-13-30(29-21(18)10-17)12-16-4-2-1-3-5-16)11-22(32(23)28-15-27-25)24(33)19-8-9-31(14-19)37(34,35)36/h1-7,10-11,13,15,19H,8-9,12,14H2,(H2,26,27,28)(H,34,35,36)
InChIKeyYYQFCKFOYQWDOQ-UHFFFAOYSA-N
MW517.57 g/mol
LogP2.68
Rot. Bonds6

About 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]pyrrolidine-1-sulfonic acid

3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]pyrrolidine-1-sulfonic acid (PubChem CID 123874144) has the molecular formula C25H23N7O4S and a molecular weight of 517.57 g/mol. Its IUPAC name is 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]pyrrolidine-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]pyrrolidine-1-sulfonic acid
PubChem CID123874144
Molecular FormulaC25H23N7O4S
Molecular Weight517.57 g/mol
Exact Mass517.15
IUPAC Name3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]pyrrolidine-1-sulfonic acid
SMILESNc1ncnn2c(C(=O)C3CCN(S(=O)(=O)O)C3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C25H23N7O4S/c26-25-23-20(17-6-7-18-13-30(29-21(18)10-17)12-16-4-2-1-3-5-16)11-22(32(23)28-15-27-25)24(33)19-8-9-31(14-19)37(34,35)36/h1-7,10-11,13,15,19H,8-9,12,14H2,(H2,26,27,28)(H,34,35,36)
InChIKeyYYQFCKFOYQWDOQ-UHFFFAOYSA-N
XLogP2.68
TPSA148.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]pyrrolidine-1-sulfonic acid?
The IUPAC name of 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]pyrrolidine-1-sulfonic acid (CID 123874144) is 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]pyrrolidine-1-sulfonic acid.
What is the SMILES notation for 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]pyrrolidine-1-sulfonic acid?
The canonical SMILES for 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]pyrrolidine-1-sulfonic acid is Nc1ncnn2c(C(=O)C3CCN(S(=O)(=O)O)C3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12.
What is the InChIKey of 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]pyrrolidine-1-sulfonic acid?
The InChIKey is YYQFCKFOYQWDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O4S/c26-25-23-20(17-6-7-18-13-30(29-21(18)10-17)12-16-4-2-1-3-5-16)11-22(32(23)28-15-27-25)24(33)19-8-9-31(14-19)37(34,35)36/h1-7,10-11,13,15,19H,8-9,12,14H2,(H2,26,27,28)(H,34,35,36).
What are the key properties of 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]pyrrolidine-1-sulfonic acid?
3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]pyrrolidine-1-sulfonic acid has a molecular weight of 517.57 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]pyrrolidine-1-sulfonic acid is sourced from PubChem (CID 123874144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).