[[4-fluoro-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate

C19H13F7N6O4S — CID 89306654

About [[4-fluoro-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate

[[4-fluoro-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (PubChem CID 89306654) has the molecular formula C19H13F7N6O4S and a molecular weight of 554.40 g/mol. Its IUPAC name is [[4-fluoro-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[4-fluoro-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
• PubChem CID: 89306654
• Molecular Formula: C19H13F7N6O4S
• Molecular Weight: 554.40 g/mol
• Exact Mass: 554.06
• IUPAC Name: [[4-fluoro-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
• SMILES: CN(OC(=O)C(F)(F)F)S(=O)(=O)c1ccc(F)c(Nc2cc(Nc3ccc(C(F)(F)F)cn3)ncn2)c1
• InChI: InChI=1S/C19H13F7N6O4S/c1-32(36-17(33)19(24,25)26)37(34,35)11-3-4-12(20)13(6-11)30-15-7-16(29-9-28-15)31-14-5-2-10(8-27-14)18(21,22)23/h2-9H,1H3,(H2,27,28,29,30,31)
• InChIKey: ZDFWBMCGTQYFRM-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.40
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-fluoro-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[4-fluoro-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (CID 89306654) is [[4-fluoro-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[4-fluoro-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[4-fluoro-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is CN(OC(=O)C(F)(F)F)S(=O)(=O)c1ccc(F)c(Nc2cc(Nc3ccc(C(F)(F)F)cn3)ncn2)c1.

What is the InChIKey of [[4-fluoro-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?

The InChIKey is ZDFWBMCGTQYFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F7N6O4S/c1-32(36-17(33)19(24,25)26)37(34,35)11-3-4-12(20)13(6-11)30-15-7-16(29-9-28-15)31-14-5-2-10(8-27-14)18(21,22)23/h2-9H,1H3,(H2,27,28,29,30,31).

What are the key properties of [[4-fluoro-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?

[[4-fluoro-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate has a molecular weight of 554.40 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-fluoro-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89306654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).