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

C₂₅H₂₂F₃N₇O₂S — CID 130363926

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

(5Z)-5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-fluoro-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 130363926) has the molecular formula C₂₅H₂₂F₃N₇O₂S and a molecular weight of 541.56 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-fluoro-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-fluoro-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 130363926
• Molecular Formula: C₂₅H₂₂F₃N₇O₂S
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.15
• IUPAC Name: (5Z)-5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-fluoro-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cc(F)cc(-c5cc(F)nc(F)c5)n4)CC3)n2)S1
• InChI: InChI=1S/C25H22F3N7O2S/c26-16-9-18(31-19(10-16)15-7-21(27)33-22(28)8-15)13-29-12-14-2-5-35(6-3-14)24-30-4-1-17(32-24)11-20-23(36)34-25(37)38-20/h1,4,7-11,14,29H,2-3,5-6,12-13H2,(H,34,36,37)/b20-11-
• InChIKey: BXASCNMHAZSBJI-JAIQZWGSSA-N
• XLogP: 3.68
• TPSA: 113.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	3.68
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 (5Z)-5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-fluoro-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-fluoro-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 130363926) is (5Z)-5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-fluoro-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-fluoro-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cc(F)cc(-c5cc(F)nc(F)c5)n4)CC3)n2)S1.

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

The InChIKey is BXASCNMHAZSBJI-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H22F3N7O2S/c26-16-9-18(31-19(10-16)15-7-21(27)33-22(28)8-15)13-29-12-14-2-5-35(6-3-14)24-30-4-1-17(32-24)11-20-23(36)34-25(37)38-20/h1,4,7-11,14,29H,2-3,5-6,12-13H2,(H,34,36,37)/b20-11-.

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

(5Z)-5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-fluoro-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 541.56 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-fluoro-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 130363926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130363926 — identifiers, structure, computed properties (public domain)

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