1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)urea

C23H30N8O4S — CID 46871417

IUPAC1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)urea
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCC(=O)N4CCCC4)nn3c2)c1
InChIInChI=1S/C23H30N8O4S/c1-23(2,3)29-36(34,35)18-12-17(13-24-14-18)16-6-7-19-26-21(28-31(19)15-16)27-22(33)25-9-8-20(32)30-10-4-5-11-30/h6-7,12-15,29H,4-5,8-11H2,1-3H3,(H2,25,27,28,33)
InChIKeyRUKIGQSKVHGZMH-UHFFFAOYSA-N
MW514.61 g/mol
LogP2.00
Rot. Bonds7

About 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)urea

1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)urea (PubChem CID 46871417) has the molecular formula C23H30N8O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)urea
PubChem CID46871417
Molecular FormulaC23H30N8O4S
Molecular Weight514.61 g/mol
Exact Mass514.21
IUPAC Name1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)urea
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCC(=O)N4CCCC4)nn3c2)c1
InChIInChI=1S/C23H30N8O4S/c1-23(2,3)29-36(34,35)18-12-17(13-24-14-18)16-6-7-19-26-21(28-31(19)15-16)27-22(33)25-9-8-20(32)30-10-4-5-11-30/h6-7,12-15,29H,4-5,8-11H2,1-3H3,(H2,25,27,28,33)
InChIKeyRUKIGQSKVHGZMH-UHFFFAOYSA-N
XLogP2.00
TPSA150.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)urea?
The IUPAC name of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)urea (CID 46871417) is 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)urea.
What is the SMILES notation for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)urea?
The canonical SMILES for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)urea is CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCC(=O)N4CCCC4)nn3c2)c1.
What is the InChIKey of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)urea?
The InChIKey is RUKIGQSKVHGZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O4S/c1-23(2,3)29-36(34,35)18-12-17(13-24-14-18)16-6-7-19-26-21(28-31(19)15-16)27-22(33)25-9-8-20(32)30-10-4-5-11-30/h6-7,12-15,29H,4-5,8-11H2,1-3H3,(H2,25,27,28,33).
What are the key properties of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)urea?
1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)urea has a molecular weight of 514.61 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)urea is sourced from PubChem (CID 46871417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).