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

C24H24FN7O2S — CID 154062290

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

5-[[2-[4-[[[5-fluoro-2-(1H-pyrrol-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062290) has the molecular formula C24H24FN7O2S and a molecular weight of 493.57 g/mol. Its IUPAC name is 5-[[2-[4-[[[5-fluoro-2-(1H-pyrrol-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[[5-fluoro-2-(1H-pyrrol-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062290
• Molecular Formula: C24H24FN7O2S
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.17
• IUPAC Name: 5-[[2-[4-[[[5-fluoro-2-(1H-pyrrol-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc(-c5ccc[nH]5)ncc4F)CC3)n2)S1
• InChI: InChI=1S/C24H24FN7O2S/c25-18-14-29-20(19-2-1-6-27-19)10-16(18)13-26-12-15-4-8-32(9-5-15)23-28-7-3-17(30-23)11-21-22(33)31-24(34)35-21/h1-3,6-7,10-11,14-15,26-27H,4-5,8-9,12-13H2,(H,31,33,34)
• InChIKey: JOVDXWTUVSYIIK-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[[[5-fluoro-2-(1H-pyrrol-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[4-[[[5-fluoro-2-(1H-pyrrol-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062290) is 5-[[2-[4-[[[5-fluoro-2-(1H-pyrrol-2-yl)-4-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-[[[5-fluoro-2-(1H-pyrrol-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[4-[[[5-fluoro-2-(1H-pyrrol-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc(-c5ccc[nH]5)ncc4F)CC3)n2)S1.

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

The InChIKey is JOVDXWTUVSYIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O2S/c25-18-14-29-20(19-2-1-6-27-19)10-16(18)13-26-12-15-4-8-32(9-5-15)23-28-7-3-17(30-23)11-21-22(33)31-24(34)35-21/h1-3,6-7,10-11,14-15,26-27H,4-5,8-9,12-13H2,(H,31,33,34).

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

5-[[2-[4-[[[5-fluoro-2-(1H-pyrrol-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 493.57 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[5-fluoro-2-(1H-pyrrol-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).