4-[[[5-iodo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

C17H17F3IN7O2S — CID 146271174

About 4-[[[5-iodo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

4-[[[5-iodo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (PubChem CID 146271174) has the molecular formula C17H17F3IN7O2S and a molecular weight of 567.34 g/mol. Its IUPAC name is 4-[[[5-iodo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[[5-iodo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
• PubChem CID: 146271174
• Molecular Formula: C17H17F3IN7O2S
• Molecular Weight: 567.34 g/mol
• Exact Mass: 567.02
• IUPAC Name: 4-[[[5-iodo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
• SMILES: Cc1nn(CC(F)(F)F)cc1Nc1ncc(I)c(NCc2ccc(S(N)(=O)=O)cc2)n1
• InChI: InChI=1S/C17H17F3IN7O2S/c1-10-14(8-28(27-10)9-17(18,19)20)25-16-24-7-13(21)15(26-16)23-6-11-2-4-12(5-3-11)31(22,29)30/h2-5,7-8H,6,9H2,1H3,(H2,22,29,30)(H2,23,24,25,26)
• InChIKey: YGJPZYPXUHAHBZ-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.34
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-iodo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?

The IUPAC name of 4-[[[5-iodo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (CID 146271174) is 4-[[[5-iodo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[[5-iodo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[[5-iodo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is Cc1nn(CC(F)(F)F)cc1Nc1ncc(I)c(NCc2ccc(S(N)(=O)=O)cc2)n1.

What is the InChIKey of 4-[[[5-iodo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?

The InChIKey is YGJPZYPXUHAHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3IN7O2S/c1-10-14(8-28(27-10)9-17(18,19)20)25-16-24-7-13(21)15(26-16)23-6-11-2-4-12(5-3-11)31(22,29)30/h2-5,7-8H,6,9H2,1H3,(H2,22,29,30)(H2,23,24,25,26).

What are the key properties of 4-[[[5-iodo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?

4-[[[5-iodo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide has a molecular weight of 567.34 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-iodo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 146271174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).