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

C34H33FN6O4 — CID 170938656

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

2-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]acetic acid (PubChem CID 170938656) has the molecular formula C34H33FN6O4 and a molecular weight of 608.67 g/mol. Its IUPAC name is 2-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]acetic acid
• PubChem CID: 170938656
• Molecular Formula: C34H33FN6O4
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.25
• IUPAC Name: 2-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]acetic acid
• SMILES: N#CCC1(Cn2c(CN3CCC(Oc4cccc(COc5ccc(C#N)cc5F)n4)CC3)nc3ccc(CC(=O)O)cc32)CC1
• InChI: InChI=1S/C34H33FN6O4/c35-27-16-24(19-37)5-7-30(27)44-21-25-2-1-3-32(38-25)45-26-8-14-40(15-9-26)20-31-39-28-6-4-23(18-33(42)43)17-29(28)41(31)22-34(10-11-34)12-13-36/h1-7,16-17,26H,8-12,14-15,18,20-22H2,(H,42,43)
• InChIKey: WPNFIEVNXLVDNU-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 137.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]acetic acid (CID 170938656) is 2-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]acetic acid.

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

The canonical SMILES for 2-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]acetic acid is N#CCC1(Cn2c(CN3CCC(Oc4cccc(COc5ccc(C#N)cc5F)n4)CC3)nc3ccc(CC(=O)O)cc32)CC1.

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

The InChIKey is WPNFIEVNXLVDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O4/c35-27-16-24(19-37)5-7-30(27)44-21-25-2-1-3-32(38-25)45-26-8-14-40(15-9-26)20-31-39-28-6-4-23(18-33(42)43)17-29(28)41(31)22-34(10-11-34)12-13-36/h1-7,16-17,26H,8-12,14-15,18,20-22H2,(H,42,43).

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

2-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]acetic acid has a molecular weight of 608.67 g/mol, XLogP of 5.39, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]acetic acid is sourced from PubChem (CID 170938656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).