5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C26H22F5N7O2S — CID 154062251

About 5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062251) has the molecular formula C26H22F5N7O2S and a molecular weight of 591.57 g/mol. Its IUPAC name is 5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062251
• Molecular Formula: C26H22F5N7O2S
• Molecular Weight: 591.57 g/mol
• Exact Mass: 591.15
• IUPAC Name: 5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc(C(F)(F)F)cc(-c5cc(F)nc(F)c5)n4)CC3)n2)S1
• InChI: InChI=1S/C26H22F5N7O2S/c27-21-7-15(8-22(28)36-21)19-10-16(26(29,30)31)9-18(34-19)13-32-12-14-2-5-38(6-3-14)24-33-4-1-17(35-24)11-20-23(39)37-25(40)41-20/h1,4,7-11,14,32H,2-3,5-6,12-13H2,(H,37,39,40)
• InChIKey: YJXDFPURJIMNSP-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 113.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.57
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062251) is 5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc(C(F)(F)F)cc(-c5cc(F)nc(F)c5)n4)CC3)n2)S1.

What is the InChIKey of 5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is YJXDFPURJIMNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N7O2S/c27-21-7-15(8-22(28)36-21)19-10-16(26(29,30)31)9-18(34-19)13-32-12-14-2-5-38(6-3-14)24-33-4-1-17(35-24)11-20-23(39)37-25(40)41-20/h1,4,7-11,14,32H,2-3,5-6,12-13H2,(H,37,39,40).

What are the key properties of 5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 591.57 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).