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

C18H19F2N5O3S — CID 50997678

IUPACN-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(CC)nn3c2)c1F
InChIInChI=1S/C18H19F2N5O3S/c1-3-7-29(27,28)24-14-6-5-13(19)16(17(14)20)18(26)22-12-9-21-15-8-11(4-2)23-25(15)10-12/h5-6,8-10,24H,3-4,7H2,1-2H3,(H,22,26)
InChIKeyBQKBUCDCLNANII-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.97
Rot. Bonds7

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

N-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide (PubChem CID 50997678) has the molecular formula C18H19F2N5O3S and a molecular weight of 423.45 g/mol. Its IUPAC name is N-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide
PubChem CID50997678
Molecular FormulaC18H19F2N5O3S
Molecular Weight423.45 g/mol
Exact Mass423.12
IUPAC NameN-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(CC)nn3c2)c1F
InChIInChI=1S/C18H19F2N5O3S/c1-3-7-29(27,28)24-14-6-5-13(19)16(17(14)20)18(26)22-12-9-21-15-8-11(4-2)23-25(15)10-12/h5-6,8-10,24H,3-4,7H2,1-2H3,(H,22,26)
InChIKeyBQKBUCDCLNANII-UHFFFAOYSA-N
XLogP2.97
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The IUPAC name of N-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide (CID 50997678) is N-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for N-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The canonical SMILES for N-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(CC)nn3c2)c1F.
What is the InChIKey of N-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The InChIKey is BQKBUCDCLNANII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O3S/c1-3-7-29(27,28)24-14-6-5-13(19)16(17(14)20)18(26)22-12-9-21-15-8-11(4-2)23-25(15)10-12/h5-6,8-10,24H,3-4,7H2,1-2H3,(H,22,26).
What are the key properties of N-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide?
N-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide has a molecular weight of 423.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 50997678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).