2-[4-[4-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide

C29H35N7O3S — CID 57401363

IUPAC2-[4-[4-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1
InChIInChI=1S/C29H35N7O3S/c1-29(2,3)34-40(38,39)25-6-4-5-22(17-25)26-12-11-24-18-31-28(33-36(24)26)32-23-9-7-20(8-10-23)21-13-15-35(16-14-21)19-27(30)37/h4-12,17-18,21,34H,13-16,19H2,1-3H3,(H2,30,37)(H,32,33)
InChIKeyQORBSYUFEAFSTK-UHFFFAOYSA-N
MW561.71 g/mol
LogP3.88
Rot. Bonds8

About 2-[4-[4-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide

2-[4-[4-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (PubChem CID 57401363) has the molecular formula C29H35N7O3S and a molecular weight of 561.71 g/mol. Its IUPAC name is 2-[4-[4-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
PubChem CID57401363
Molecular FormulaC29H35N7O3S
Molecular Weight561.71 g/mol
Exact Mass561.25
IUPAC Name2-[4-[4-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1
InChIInChI=1S/C29H35N7O3S/c1-29(2,3)34-40(38,39)25-6-4-5-22(17-25)26-12-11-24-18-31-28(33-36(24)26)32-23-9-7-20(8-10-23)21-13-15-35(16-14-21)19-27(30)37/h4-12,17-18,21,34H,13-16,19H2,1-3H3,(H2,30,37)(H,32,33)
InChIKeyQORBSYUFEAFSTK-UHFFFAOYSA-N
XLogP3.88
TPSA134.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[4-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (CID 57401363) is 2-[4-[4-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[4-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is CC(C)(C)NS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1.
What is the InChIKey of 2-[4-[4-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The InChIKey is QORBSYUFEAFSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3S/c1-29(2,3)34-40(38,39)25-6-4-5-22(17-25)26-12-11-24-18-31-28(33-36(24)26)32-23-9-7-20(8-10-23)21-13-15-35(16-14-21)19-27(30)37/h4-12,17-18,21,34H,13-16,19H2,1-3H3,(H2,30,37)(H,32,33).
What are the key properties of 2-[4-[4-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
2-[4-[4-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide has a molecular weight of 561.71 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 57401363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).