[acetyl-[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-piperidin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate

C28H22F6N6O5S2 — CID 167431236

About [acetyl-[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-piperidin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate

[acetyl-[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-piperidin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate (PubChem CID 167431236) has the molecular formula C28H22F6N6O5S2 and a molecular weight of 700.64 g/mol. Its IUPAC name is [acetyl-[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-piperidin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [acetyl-[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-piperidin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 167431236
• Molecular Formula: C28H22F6N6O5S2
• Molecular Weight: 700.64 g/mol
• Exact Mass: 700.10
• IUPAC Name: [acetyl-[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-piperidin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate
• SMILES: CC(=O)N(OC(=O)C(F)(F)F)c1nccc(-c2sc(C3CCCNC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
• InChI: InChI=1S/C28H22F6N6O5S2/c1-14(41)40(45-26(42)28(32,33)34)27-36-11-9-20(37-27)24-23(38-25(46-24)15-4-3-10-35-13-15)17-5-2-6-19(22(17)31)39-47(43,44)21-12-16(29)7-8-18(21)30/h2,5-9,11-12,15,35,39H,3-4,10,13H2,1H3
• InChIKey: LZZNNGXHVCVPNW-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 143.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
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 [acetyl-[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-piperidin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [acetyl-[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-piperidin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate (CID 167431236) is [acetyl-[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-piperidin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [acetyl-[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-piperidin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [acetyl-[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-piperidin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate is CC(=O)N(OC(=O)C(F)(F)F)c1nccc(-c2sc(C3CCCNC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1.

What is the InChIKey of [acetyl-[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-piperidin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate?

The InChIKey is LZZNNGXHVCVPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6N6O5S2/c1-14(41)40(45-26(42)28(32,33)34)27-36-11-9-20(37-27)24-23(38-25(46-24)15-4-3-10-35-13-15)17-5-2-6-19(22(17)31)39-47(43,44)21-12-16(29)7-8-18(21)30/h2,5-9,11-12,15,35,39H,3-4,10,13H2,1H3.

What are the key properties of [acetyl-[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-piperidin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate?

[acetyl-[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-piperidin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate has a molecular weight of 700.64 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [acetyl-[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-piperidin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 167431236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).