2,6-difluoro-N-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide

C21H25F2N7O3S — CID 58227760

IUPAC2,6-difluoro-N-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(N4CCN(C)CC4)c3c2)c1F
InChIInChI=1S/C21H25F2N7O3S/c1-3-10-34(32,33)28-16-5-4-15(22)17(18(16)23)21(31)25-13-11-14-19(24-12-13)26-27-20(14)30-8-6-29(2)7-9-30/h4-5,11-12,28H,3,6-10H2,1-2H3,(H,25,31)(H,24,26,27)
InChIKeyGHRUAMXHJTVOSC-UHFFFAOYSA-N
MW493.54 g/mol
LogP2.39
Rot. Bonds7

About 2,6-difluoro-N-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide

2,6-difluoro-N-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide (PubChem CID 58227760) has the molecular formula C21H25F2N7O3S and a molecular weight of 493.54 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide
PubChem CID58227760
Molecular FormulaC21H25F2N7O3S
Molecular Weight493.54 g/mol
Exact Mass493.17
IUPAC Name2,6-difluoro-N-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(N4CCN(C)CC4)c3c2)c1F
InChIInChI=1S/C21H25F2N7O3S/c1-3-10-34(32,33)28-16-5-4-15(22)17(18(16)23)21(31)25-13-11-14-19(24-12-13)26-27-20(14)30-8-6-29(2)7-9-30/h4-5,11-12,28H,3,6-10H2,1-2H3,(H,25,31)(H,24,26,27)
InChIKeyGHRUAMXHJTVOSC-UHFFFAOYSA-N
XLogP2.39
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide?
The IUPAC name of 2,6-difluoro-N-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide (CID 58227760) is 2,6-difluoro-N-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(N4CCN(C)CC4)c3c2)c1F.
What is the InChIKey of 2,6-difluoro-N-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide?
The InChIKey is GHRUAMXHJTVOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7O3S/c1-3-10-34(32,33)28-16-5-4-15(22)17(18(16)23)21(31)25-13-11-14-19(24-12-13)26-27-20(14)30-8-6-29(2)7-9-30/h4-5,11-12,28H,3,6-10H2,1-2H3,(H,25,31)(H,24,26,27).
What are the key properties of 2,6-difluoro-N-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide?
2,6-difluoro-N-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide has a molecular weight of 493.54 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 58227760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).