3,3,3-trifluoro-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propane-1-sulfonamide

C20H15F5N6O3S — CID 90446497

About 3,3,3-trifluoro-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propane-1-sulfonamide

3,3,3-trifluoro-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propane-1-sulfonamide (PubChem CID 90446497) has the molecular formula C20H15F5N6O3S and a molecular weight of 514.44 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propane-1-sulfonamide
• PubChem CID: 90446497
• Molecular Formula: C20H15F5N6O3S
• Molecular Weight: 514.44 g/mol
• Exact Mass: 514.08
• IUPAC Name: 3,3,3-trifluoro-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propane-1-sulfonamide
• SMILES: O=S(=O)(CCC(F)(F)F)Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
• InChI: InChI=1S/C20H15F5N6O3S/c21-13-4-2-1-3-12(13)11-31-17(15-5-7-34-29-15)9-16(28-31)19-26-10-14(22)18(27-19)30-35(32,33)8-6-20(23,24)25/h1-5,7,9-10H,6,8,11H2,(H,26,27,30)
• InChIKey: GSGPVEDEQXJUCG-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 115.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3,3,3-trifluoro-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propane-1-sulfonamide (CID 90446497) is 3,3,3-trifluoro-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propane-1-sulfonamide.

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

The canonical SMILES for 3,3,3-trifluoro-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propane-1-sulfonamide is O=S(=O)(CCC(F)(F)F)Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.

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

The InChIKey is GSGPVEDEQXJUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N6O3S/c21-13-4-2-1-3-12(13)11-31-17(15-5-7-34-29-15)9-16(28-31)19-26-10-14(22)18(27-19)30-35(32,33)8-6-20(23,24)25/h1-5,7,9-10H,6,8,11H2,(H,26,27,30).

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

3,3,3-trifluoro-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propane-1-sulfonamide has a molecular weight of 514.44 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 90446497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).