2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide

C20H19F2N7O3S — CID 67053231

IUPAC2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4cnn(C)c4)nn3c2)c1F
InChIInChI=1S/C20H19F2N7O3S/c1-3-6-33(31,32)27-15-5-4-14(21)18(19(15)22)20(30)25-13-9-23-17-7-16(26-29(17)11-13)12-8-24-28(2)10-12/h4-5,7-11,27H,3,6H2,1-2H3,(H,25,30)
InChIKeyIWLZUBPFJHWBBW-UHFFFAOYSA-N
MW475.48 g/mol
LogP2.81
Rot. Bonds7

About 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide

2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide (PubChem CID 67053231) has the molecular formula C20H19F2N7O3S and a molecular weight of 475.48 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
PubChem CID67053231
Molecular FormulaC20H19F2N7O3S
Molecular Weight475.48 g/mol
Exact Mass475.12
IUPAC Name2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4cnn(C)c4)nn3c2)c1F
InChIInChI=1S/C20H19F2N7O3S/c1-3-6-33(31,32)27-15-5-4-14(21)18(19(15)22)20(30)25-13-9-23-17-7-16(26-29(17)11-13)12-8-24-28(2)10-12/h4-5,7-11,27H,3,6H2,1-2H3,(H,25,30)
InChIKeyIWLZUBPFJHWBBW-UHFFFAOYSA-N
XLogP2.81
TPSA123.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide?
The IUPAC name of 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide (CID 67053231) is 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide?
The canonical SMILES for 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4cnn(C)c4)nn3c2)c1F.
What is the InChIKey of 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide?
The InChIKey is IWLZUBPFJHWBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O3S/c1-3-6-33(31,32)27-15-5-4-14(21)18(19(15)22)20(30)25-13-9-23-17-7-16(26-29(17)11-13)12-8-24-28(2)10-12/h4-5,7-11,27H,3,6H2,1-2H3,(H,25,30).
What are the key properties of 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide?
2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide has a molecular weight of 475.48 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 67053231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).