3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid

C35H36FN7O4 — CID 174196604

About 3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid

3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid (PubChem CID 174196604) has the molecular formula C35H36FN7O4 and a molecular weight of 637.72 g/mol. Its IUPAC name is 3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid
• PubChem CID: 174196604
• Molecular Formula: C35H36FN7O4
• Molecular Weight: 637.72 g/mol
• Exact Mass: 637.28
• IUPAC Name: 3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid
• SMILES: CCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(C#N)cc4F)n3)CC2)nc2ccc(CCC(=O)O)cc21
• InChI: InChI=1S/C35H36FN7O4/c1-2-42-23-38-19-27(42)20-43-31-17-24(8-11-35(44)45)6-9-30(31)40-33(43)21-41-14-12-28(13-15-41)47-34-5-3-4-26(39-34)22-46-32-10-7-25(18-37)16-29(32)36/h3-7,9-10,16-17,19,23,28H,2,8,11-15,20-22H2,1H3,(H,44,45)
• InChIKey: UZAMCVAKJHKYCD-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 131.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.72
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid?

The IUPAC name of 3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid (CID 174196604) is 3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid?

The canonical SMILES for 3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid is CCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(C#N)cc4F)n3)CC2)nc2ccc(CCC(=O)O)cc21.

What is the InChIKey of 3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid?

The InChIKey is UZAMCVAKJHKYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN7O4/c1-2-42-23-38-19-27(42)20-43-31-17-24(8-11-35(44)45)6-9-30(31)40-33(43)21-41-14-12-28(13-15-41)47-34-5-3-4-26(39-34)22-46-32-10-7-25(18-37)16-29(32)36/h3-7,9-10,16-17,19,23,28H,2,8,11-15,20-22H2,1H3,(H,44,45).

What are the key properties of 3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid?

3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid has a molecular weight of 637.72 g/mol, XLogP of 5.35, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 174196604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).