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

C22H19F2N5O3S — CID 67970606

IUPAC2,6-difluoro-N-(2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4ccccc4)nn3c2)c1F
InChIInChI=1S/C22H19F2N5O3S/c1-2-10-33(31,32)28-17-9-8-16(23)20(21(17)24)22(30)26-15-12-25-19-11-18(27-29(19)13-15)14-6-4-3-5-7-14/h3-9,11-13,28H,2,10H2,1H3,(H,26,30)
InChIKeyZMQCXSYWTICDLW-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.08
Rot. Bonds7

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

2,6-difluoro-N-(2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide (PubChem CID 67970606) has the molecular formula C22H19F2N5O3S and a molecular weight of 471.49 g/mol. Its IUPAC name is 2,6-difluoro-N-(2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
PubChem CID67970606
Molecular FormulaC22H19F2N5O3S
Molecular Weight471.49 g/mol
Exact Mass471.12
IUPAC Name2,6-difluoro-N-(2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4ccccc4)nn3c2)c1F
InChIInChI=1S/C22H19F2N5O3S/c1-2-10-33(31,32)28-17-9-8-16(23)20(21(17)24)22(30)26-15-12-25-19-11-18(27-29(19)13-15)14-6-4-3-5-7-14/h3-9,11-13,28H,2,10H2,1H3,(H,26,30)
InChIKeyZMQCXSYWTICDLW-UHFFFAOYSA-N
XLogP4.08
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide?
The IUPAC name of 2,6-difluoro-N-(2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide (CID 67970606) is 2,6-difluoro-N-(2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for 2,6-difluoro-N-(2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide?
The canonical SMILES for 2,6-difluoro-N-(2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4ccccc4)nn3c2)c1F.
What is the InChIKey of 2,6-difluoro-N-(2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide?
The InChIKey is ZMQCXSYWTICDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O3S/c1-2-10-33(31,32)28-17-9-8-16(23)20(21(17)24)22(30)26-15-12-25-19-11-18(27-29(19)13-15)14-6-4-3-5-7-14/h3-9,11-13,28H,2,10H2,1H3,(H,26,30).
What are the key properties of 2,6-difluoro-N-(2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide?
2,6-difluoro-N-(2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide has a molecular weight of 471.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 67970606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).