3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzenesulfonamide

C22H25N7O2S — CID 155530501

IUPAC3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2cc(-c3ccnn3C3CCCCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C22H25N7O2S/c1-24-32(30,31)17-9-5-6-15(12-17)20-13-18(21-22(23)25-14-27-29(20)21)19-10-11-26-28(19)16-7-3-2-4-8-16/h5-6,9-14,16,24H,2-4,7-8H2,1H3,(H2,23,25,27)
InChIKeyHSTLDUHRQABJBA-UHFFFAOYSA-N
MW451.56 g/mol
LogP3.26
Rot. Bonds5

About 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzenesulfonamide

3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzenesulfonamide (PubChem CID 155530501) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzenesulfonamide
PubChem CID155530501
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Name3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2cc(-c3ccnn3C3CCCCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C22H25N7O2S/c1-24-32(30,31)17-9-5-6-15(12-17)20-13-18(21-22(23)25-14-27-29(20)21)19-10-11-26-28(19)16-7-3-2-4-8-16/h5-6,9-14,16,24H,2-4,7-8H2,1H3,(H2,23,25,27)
InChIKeyHSTLDUHRQABJBA-UHFFFAOYSA-N
XLogP3.26
TPSA120.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzenesulfonamide (CID 155530501) is 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(-c2cc(-c3ccnn3C3CCCCC3)c3c(N)ncnn23)c1.
What is the InChIKey of 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzenesulfonamide?
The InChIKey is HSTLDUHRQABJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-24-32(30,31)17-9-5-6-15(12-17)20-13-18(21-22(23)25-14-27-29(20)21)19-10-11-26-28(19)16-7-3-2-4-8-16/h5-6,9-14,16,24H,2-4,7-8H2,1H3,(H2,23,25,27).
What are the key properties of 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzenesulfonamide?
3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzenesulfonamide has a molecular weight of 451.56 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 155530501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).