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

C17H18F2N6O3S — CID 50994975

IUPAC2,6-difluoro-N-[2-(methylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(NC)nn3c2)c1F
InChIInChI=1S/C17H18F2N6O3S/c1-3-6-29(27,28)24-12-5-4-11(18)15(16(12)19)17(26)22-10-8-21-14-7-13(20-2)23-25(14)9-10/h4-5,7-9,24H,3,6H2,1-2H3,(H,20,23)(H,22,26)
InChIKeyMDNOEIBIPFEJKS-UHFFFAOYSA-N
MW424.43 g/mol
LogP2.45
Rot. Bonds7

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

2,6-difluoro-N-[2-(methylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide (PubChem CID 50994975) has the molecular formula C17H18F2N6O3S and a molecular weight of 424.43 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-(methylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-(methylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
PubChem CID50994975
Molecular FormulaC17H18F2N6O3S
Molecular Weight424.43 g/mol
Exact Mass424.11
IUPAC Name2,6-difluoro-N-[2-(methylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(NC)nn3c2)c1F
InChIInChI=1S/C17H18F2N6O3S/c1-3-6-29(27,28)24-12-5-4-11(18)15(16(12)19)17(26)22-10-8-21-14-7-13(20-2)23-25(14)9-10/h4-5,7-9,24H,3,6H2,1-2H3,(H,20,23)(H,22,26)
InChIKeyMDNOEIBIPFEJKS-UHFFFAOYSA-N
XLogP2.45
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,6-difluoro-N-[2-(methylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-(methylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide?
The IUPAC name of 2,6-difluoro-N-[2-(methylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide (CID 50994975) is 2,6-difluoro-N-[2-(methylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for 2,6-difluoro-N-[2-(methylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide?
The canonical SMILES for 2,6-difluoro-N-[2-(methylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(NC)nn3c2)c1F.
What is the InChIKey of 2,6-difluoro-N-[2-(methylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide?
The InChIKey is MDNOEIBIPFEJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O3S/c1-3-6-29(27,28)24-12-5-4-11(18)15(16(12)19)17(26)22-10-8-21-14-7-13(20-2)23-25(14)9-10/h4-5,7-9,24H,3,6H2,1-2H3,(H,20,23)(H,22,26).
What are the key properties of 2,6-difluoro-N-[2-(methylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide?
2,6-difluoro-N-[2-(methylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide has a molecular weight of 424.43 g/mol, XLogP of 2.45, 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-[2-(methylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 50994975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).