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

C22H28N8O4S — CID 46871497

IUPAC1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCCC4)nn3c2)c1
InChIInChI=1S/C22H28N8O4S/c1-22(2,3)28-35(33,34)17-10-16(11-23-12-17)15-6-7-18-25-20(27-30(18)14-15)26-21(32)24-13-19(31)29-8-4-5-9-29/h6-7,10-12,14,28H,4-5,8-9,13H2,1-3H3,(H2,24,26,27,32)
InChIKeyPVOKBUZWKYUCKF-UHFFFAOYSA-N
MW500.59 g/mol
LogP1.61
Rot. Bonds6

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

1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea (PubChem CID 46871497) has the molecular formula C22H28N8O4S and a molecular weight of 500.59 g/mol. Its IUPAC name is 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
PubChem CID46871497
Molecular FormulaC22H28N8O4S
Molecular Weight500.59 g/mol
Exact Mass500.20
IUPAC Name1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCCC4)nn3c2)c1
InChIInChI=1S/C22H28N8O4S/c1-22(2,3)28-35(33,34)17-10-16(11-23-12-17)15-6-7-18-25-20(27-30(18)14-15)26-21(32)24-13-19(31)29-8-4-5-9-29/h6-7,10-12,14,28H,4-5,8-9,13H2,1-3H3,(H2,24,26,27,32)
InChIKeyPVOKBUZWKYUCKF-UHFFFAOYSA-N
XLogP1.61
TPSA150.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 51.61
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-(2-oxo-2-pyrrolidin-1-ylethyl)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-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea (CID 46871497) is 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)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-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea is CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=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-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The InChIKey is PVOKBUZWKYUCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O4S/c1-22(2,3)28-35(33,34)17-10-16(11-23-12-17)15-6-7-18-25-20(27-30(18)14-15)26-21(32)24-13-19(31)29-8-4-5-9-29/h6-7,10-12,14,28H,4-5,8-9,13H2,1-3H3,(H2,24,26,27,32).
What are the key properties of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea has a molecular weight of 500.59 g/mol, XLogP of 1.61, 6 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-(2-oxo-2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 46871497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).