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

C21H25N9O3S — CID 70690496

IUPAC1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrazol-1-ylethyl)urea
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCn4cccn4)nn3c2)c1
InChIInChI=1S/C21H25N9O3S/c1-21(2,3)28-34(32,33)17-11-16(12-22-13-17)15-5-6-18-25-19(27-30(18)14-15)26-20(31)23-8-10-29-9-4-7-24-29/h4-7,9,11-14,28H,8,10H2,1-3H3,(H2,23,26,27,31)
InChIKeyKFYHKGHTVWFWKP-UHFFFAOYSA-N
MW483.56 g/mol
LogP1.89
Rot. Bonds7

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

1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrazol-1-ylethyl)urea (PubChem CID 70690496) has the molecular formula C21H25N9O3S and a molecular weight of 483.56 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-pyrazol-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-pyrazol-1-ylethyl)urea
PubChem CID70690496
Molecular FormulaC21H25N9O3S
Molecular Weight483.56 g/mol
Exact Mass483.18
IUPAC Name1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrazol-1-ylethyl)urea
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCn4cccn4)nn3c2)c1
InChIInChI=1S/C21H25N9O3S/c1-21(2,3)28-34(32,33)17-11-16(12-22-13-17)15-5-6-18-25-19(27-30(18)14-15)26-20(31)23-8-10-29-9-4-7-24-29/h4-7,9,11-14,28H,8,10H2,1-3H3,(H2,23,26,27,31)
InChIKeyKFYHKGHTVWFWKP-UHFFFAOYSA-N
XLogP1.89
TPSA148.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-pyrazol-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-pyrazol-1-ylethyl)urea (CID 70690496) is 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrazol-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-pyrazol-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-pyrazol-1-ylethyl)urea is CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCn4cccn4)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-pyrazol-1-ylethyl)urea?
The InChIKey is KFYHKGHTVWFWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O3S/c1-21(2,3)28-34(32,33)17-11-16(12-22-13-17)15-5-6-18-25-19(27-30(18)14-15)26-20(31)23-8-10-29-9-4-7-24-29/h4-7,9,11-14,28H,8,10H2,1-3H3,(H2,23,26,27,31).
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-pyrazol-1-ylethyl)urea?
1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrazol-1-ylethyl)urea has a molecular weight of 483.56 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-pyrazol-1-ylethyl)urea is sourced from PubChem (CID 70690496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).