methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[6-[[2-fluoro-4-(2-iodosulfanylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazole-5-carboxylate

C35H34FIN6O4S — CID 174199707

About methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[6-[[2-fluoro-4-(2-iodosulfanylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazole-5-carboxylate

methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[6-[[2-fluoro-4-(2-iodosulfanylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 174199707) has the molecular formula C35H34FIN6O4S and a molecular weight of 780.66 g/mol. Its IUPAC name is methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[6-[[2-fluoro-4-(2-iodosulfanylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[6-[[2-fluoro-4-(2-iodosulfanylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 174199707
• Molecular Formula: C35H34FIN6O4S
• Molecular Weight: 780.66 g/mol
• Exact Mass: 780.14
• IUPAC Name: methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[6-[[2-fluoro-4-(2-iodosulfanylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazole-5-carboxylate
• SMILES: CCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(C#CSI)cc4F)n3)CC2)nc2ccc(C(=O)OC)cc21
• InChI: InChI=1S/C35H34FIN6O4S/c1-3-42-23-38-19-27(42)20-43-31-18-25(35(44)45-2)8-9-30(31)40-33(43)21-41-14-11-28(12-15-41)47-34-6-4-5-26(39-34)22-46-32-10-7-24(13-16-48-37)17-29(32)36/h4-10,17-19,23,28H,3,11-12,14-15,20-22H2,1-2H3
• InChIKey: WJNGCKOJIVNIJF-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 96.53 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.66
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[6-[[2-fluoro-4-(2-iodosulfanylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[6-[[2-fluoro-4-(2-iodosulfanylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazole-5-carboxylate (CID 174199707) is methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[6-[[2-fluoro-4-(2-iodosulfanylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[6-[[2-fluoro-4-(2-iodosulfanylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[6-[[2-fluoro-4-(2-iodosulfanylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazole-5-carboxylate is CCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(C#CSI)cc4F)n3)CC2)nc2ccc(C(=O)OC)cc21.

What is the InChIKey of methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[6-[[2-fluoro-4-(2-iodosulfanylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is WJNGCKOJIVNIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FIN6O4S/c1-3-42-23-38-19-27(42)20-43-31-18-25(35(44)45-2)8-9-30(31)40-33(43)21-41-14-11-28(12-15-41)47-34-6-4-5-26(39-34)22-46-32-10-7-24(13-16-48-37)17-29(32)36/h4-10,17-19,23,28H,3,11-12,14-15,20-22H2,1-2H3.

What are the key properties of methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[6-[[2-fluoro-4-(2-iodosulfanylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazole-5-carboxylate?

methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[6-[[2-fluoro-4-(2-iodosulfanylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 780.66 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[6-[[2-fluoro-4-(2-iodosulfanylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 174199707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).