[[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-morpholin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-prop-2-enoylamino] 2,2,2-trifluoroacetate

C28H20F6N6O6S2 — CID 167431234

About [[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-morpholin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-prop-2-enoylamino] 2,2,2-trifluoroacetate

[[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-morpholin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-prop-2-enoylamino] 2,2,2-trifluoroacetate (PubChem CID 167431234) has the molecular formula C28H20F6N6O6S2 and a molecular weight of 714.63 g/mol. Its IUPAC name is [[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-morpholin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-prop-2-enoylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-morpholin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-prop-2-enoylamino] 2,2,2-trifluoroacetate
• PubChem CID: 167431234
• Molecular Formula: C28H20F6N6O6S2
• Molecular Weight: 714.63 g/mol
• Exact Mass: 714.08
• IUPAC Name: [[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-morpholin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-prop-2-enoylamino] 2,2,2-trifluoroacetate
• SMILES: C=CC(=O)N(OC(=O)C(F)(F)F)c1nccc(-c2sc(C3COCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
• InChI: InChI=1S/C28H20F6N6O6S2/c1-2-21(41)40(46-26(42)28(32,33)34)27-36-9-8-18(37-27)24-23(38-25(47-24)19-13-45-11-10-35-19)15-4-3-5-17(22(15)31)39-48(43,44)20-12-14(29)6-7-16(20)30/h2-9,12,19,35,39H,1,10-11,13H2
• InChIKey: VIDYZESUCKVQFX-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.63
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-morpholin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-prop-2-enoylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-morpholin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-prop-2-enoylamino] 2,2,2-trifluoroacetate (CID 167431234) is [[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-morpholin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-prop-2-enoylamino] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-morpholin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-prop-2-enoylamino] 2,2,2-trifluoroacetate is C=CC(=O)N(OC(=O)C(F)(F)F)c1nccc(-c2sc(C3COCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1.

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

The InChIKey is VIDYZESUCKVQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N6O6S2/c1-2-21(41)40(46-26(42)28(32,33)34)27-36-9-8-18(37-27)24-23(38-25(47-24)19-13-45-11-10-35-19)15-4-3-5-17(22(15)31)39-48(43,44)20-12-14(29)6-7-16(20)30/h2-9,12,19,35,39H,1,10-11,13H2.

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

[[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-morpholin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-prop-2-enoylamino] 2,2,2-trifluoroacetate has a molecular weight of 714.63 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-morpholin-3-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-prop-2-enoylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 167431234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).