(E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[5-fluoro-6-[(2-fluoro-4-methylphenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid

C36H38F2N6O4 — CID 174196617

About (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[5-fluoro-6-[(2-fluoro-4-methylphenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid

(E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[5-fluoro-6-[(2-fluoro-4-methylphenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid (PubChem CID 174196617) has the molecular formula C36H38F2N6O4 and a molecular weight of 656.73 g/mol. Its IUPAC name is (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[5-fluoro-6-[(2-fluoro-4-methylphenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[5-fluoro-6-[(2-fluoro-4-methylphenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid
• PubChem CID: 174196617
• Molecular Formula: C36H38F2N6O4
• Molecular Weight: 656.73 g/mol
• Exact Mass: 656.29
• IUPAC Name: (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[5-fluoro-6-[(2-fluoro-4-methylphenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid
• SMILES: CCn1cncc1Cn1c(CN2CCC(Oc3ccc(F)c(COc4ccc(C)cc4F)n3)CC2)nc2ccc(/C(C)=C/C(=O)O)cc21
• InChI: InChI=1S/C36H38F2N6O4/c1-4-43-22-39-18-26(43)19-44-32-17-25(24(3)16-36(45)46)6-8-30(32)40-34(44)20-42-13-11-27(12-14-42)48-35-10-7-28(37)31(41-35)21-47-33-9-5-23(2)15-29(33)38/h5-10,15-18,22,27H,4,11-14,19-21H2,1-3H3,(H,45,46)/b24-16+
• InChIKey: YSZVQZRBIYFNEY-LFVJCYFKSA-N
• XLogP: 6.39
• TPSA: 107.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.73
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[5-fluoro-6-[(2-fluoro-4-methylphenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid?

The IUPAC name of (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[5-fluoro-6-[(2-fluoro-4-methylphenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid (CID 174196617) is (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[5-fluoro-6-[(2-fluoro-4-methylphenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[5-fluoro-6-[(2-fluoro-4-methylphenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid?

The canonical SMILES for (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[5-fluoro-6-[(2-fluoro-4-methylphenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid is CCn1cncc1Cn1c(CN2CCC(Oc3ccc(F)c(COc4ccc(C)cc4F)n3)CC2)nc2ccc(/C(C)=C/C(=O)O)cc21.

What is the InChIKey of (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[5-fluoro-6-[(2-fluoro-4-methylphenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid?

The InChIKey is YSZVQZRBIYFNEY-LFVJCYFKSA-N. The full InChI is InChI=1S/C36H38F2N6O4/c1-4-43-22-39-18-26(43)19-44-32-17-25(24(3)16-36(45)46)6-8-30(32)40-34(44)20-42-13-11-27(12-14-42)48-35-10-7-28(37)31(41-35)21-47-33-9-5-23(2)15-29(33)38/h5-10,15-18,22,27H,4,11-14,19-21H2,1-3H3,(H,45,46)/b24-16+.

What are the key properties of (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[5-fluoro-6-[(2-fluoro-4-methylphenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid?

(E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[5-fluoro-6-[(2-fluoro-4-methylphenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid has a molecular weight of 656.73 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[[5-fluoro-6-[(2-fluoro-4-methylphenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzimidazol-5-yl]but-2-enoic acid is sourced from PubChem (CID 174196617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).