3-(dimethylsulfamoyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide

C22H22FN7O4S — CID 147685559

About 3-(dimethylsulfamoyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide

3-(dimethylsulfamoyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide (PubChem CID 147685559) has the molecular formula C22H22FN7O4S and a molecular weight of 499.53 g/mol. Its IUPAC name is 3-(dimethylsulfamoyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-(dimethylsulfamoyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide
• PubChem CID: 147685559
• Molecular Formula: C22H22FN7O4S
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.14
• IUPAC Name: 3-(dimethylsulfamoyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide
• SMILES: CN(C)S(=O)(=O)CCC(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
• InChI: InChI=1S/C22H22FN7O4S/c1-29(2)35(32,33)12-9-21(31)25-20-7-10-24-22(26-20)18-13-19(17-8-11-34-28-17)30(27-18)14-15-5-3-4-6-16(15)23/h3-8,10-11,13H,9,12,14H2,1-2H3,(H,24,25,26,31)
• InChIKey: GPYHHAIBRZIRMB-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 136.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylsulfamoyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide?

The IUPAC name of 3-(dimethylsulfamoyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide (CID 147685559) is 3-(dimethylsulfamoyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide.

What is the SMILES notation for 3-(dimethylsulfamoyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide?

The canonical SMILES for 3-(dimethylsulfamoyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide is CN(C)S(=O)(=O)CCC(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1.

What is the InChIKey of 3-(dimethylsulfamoyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide?

The InChIKey is GPYHHAIBRZIRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O4S/c1-29(2)35(32,33)12-9-21(31)25-20-7-10-24-22(26-20)18-13-19(17-8-11-34-28-17)30(27-18)14-15-5-3-4-6-16(15)23/h3-8,10-11,13H,9,12,14H2,1-2H3,(H,24,25,26,31).

What are the key properties of 3-(dimethylsulfamoyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide?

3-(dimethylsulfamoyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide has a molecular weight of 499.53 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylsulfamoyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 147685559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).