[[4-(4,4-difluoropiperidin-1-yl)-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate

C24H24F5N5O6S — CID 88867936

About [[4-(4,4-difluoropiperidin-1-yl)-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate

[[4-(4,4-difluoropiperidin-1-yl)-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (PubChem CID 88867936) has the molecular formula C24H24F5N5O6S and a molecular weight of 605.54 g/mol. Its IUPAC name is [[4-(4,4-difluoropiperidin-1-yl)-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[4-(4,4-difluoropiperidin-1-yl)-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
• PubChem CID: 88867936
• Molecular Formula: C24H24F5N5O6S
• Molecular Weight: 605.54 g/mol
• Exact Mass: 605.14
• IUPAC Name: [[4-(4,4-difluoropiperidin-1-yl)-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
• SMILES: COc1cc2ncnc(Nc3cc(S(=O)(=O)N(C)OC(=O)C(F)(F)F)ccc3N3CCC(F)(F)CC3)c2cc1OC
• InChI: InChI=1S/C24H24F5N5O6S/c1-33(40-22(35)24(27,28)29)41(36,37)14-4-5-18(34-8-6-23(25,26)7-9-34)17(10-14)32-21-15-11-19(38-2)20(39-3)12-16(15)30-13-31-21/h4-5,10-13H,6-9H2,1-3H3,(H,30,31,32)
• InChIKey: RPFQNFXLTYDQBX-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 123.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.54
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-(4,4-difluoropiperidin-1-yl)-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[4-(4,4-difluoropiperidin-1-yl)-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (CID 88867936) is [[4-(4,4-difluoropiperidin-1-yl)-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[4-(4,4-difluoropiperidin-1-yl)-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[4-(4,4-difluoropiperidin-1-yl)-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is COc1cc2ncnc(Nc3cc(S(=O)(=O)N(C)OC(=O)C(F)(F)F)ccc3N3CCC(F)(F)CC3)c2cc1OC.

What is the InChIKey of [[4-(4,4-difluoropiperidin-1-yl)-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?

The InChIKey is RPFQNFXLTYDQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F5N5O6S/c1-33(40-22(35)24(27,28)29)41(36,37)14-4-5-18(34-8-6-23(25,26)7-9-34)17(10-14)32-21-15-11-19(38-2)20(39-3)12-16(15)30-13-31-21/h4-5,10-13H,6-9H2,1-3H3,(H,30,31,32).

What are the key properties of [[4-(4,4-difluoropiperidin-1-yl)-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?

[[4-(4,4-difluoropiperidin-1-yl)-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate has a molecular weight of 605.54 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-(4,4-difluoropiperidin-1-yl)-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 88867936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).