2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide

C21H18F2N6O3S — CID 67053220

IUPAC2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4cccnc4)nn3c2)c1F
InChIInChI=1S/C21H18F2N6O3S/c1-2-8-33(31,32)28-16-6-5-15(22)19(20(16)23)21(30)26-14-11-25-18-9-17(27-29(18)12-14)13-4-3-7-24-10-13/h3-7,9-12,28H,2,8H2,1H3,(H,26,30)
InChIKeyIZVREKHUDCTCKU-UHFFFAOYSA-N
MW472.48 g/mol
LogP3.47
Rot. Bonds7

About 2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide

2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide (PubChem CID 67053220) has the molecular formula C21H18F2N6O3S and a molecular weight of 472.48 g/mol. Its IUPAC name is 2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide.

Molecular Properties

Compound Name2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide
PubChem CID67053220
Molecular FormulaC21H18F2N6O3S
Molecular Weight472.48 g/mol
Exact Mass472.11
IUPAC Name2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4cccnc4)nn3c2)c1F
InChIInChI=1S/C21H18F2N6O3S/c1-2-8-33(31,32)28-16-6-5-15(22)19(20(16)23)21(30)26-14-11-25-18-9-17(27-29(18)12-14)13-4-3-7-24-10-13/h3-7,9-12,28H,2,8H2,1H3,(H,26,30)
InChIKeyIZVREKHUDCTCKU-UHFFFAOYSA-N
XLogP3.47
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide?
The IUPAC name of 2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide (CID 67053220) is 2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide.
What is the SMILES notation for 2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide?
The canonical SMILES for 2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4cccnc4)nn3c2)c1F.
What is the InChIKey of 2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide?
The InChIKey is IZVREKHUDCTCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O3S/c1-2-8-33(31,32)28-16-6-5-15(22)19(20(16)23)21(30)26-14-11-25-18-9-17(27-29(18)12-14)13-4-3-7-24-10-13/h3-7,9-12,28H,2,8H2,1H3,(H,26,30).
What are the key properties of 2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide?
2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide has a molecular weight of 472.48 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide is sourced from PubChem (CID 67053220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).