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

C37H33FN6O4 — CID 174196978

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

4-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid (PubChem CID 174196978) has the molecular formula C37H33FN6O4 and a molecular weight of 644.71 g/mol. Its IUPAC name is 4-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid
• PubChem CID: 174196978
• Molecular Formula: C37H33FN6O4
• Molecular Weight: 644.71 g/mol
• Exact Mass: 644.25
• IUPAC Name: 4-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid
• SMILES: N#CCC1(Cn2c(CN3CCC(Oc4cccc(COc5ccc(C#N)cc5F)n4)CC3)nc3ccc(C4C#CC4C(=O)O)cc32)CC1
• InChI: InChI=1S/C37H33FN6O4/c38-30-18-24(20-40)4-9-33(30)47-22-26-2-1-3-35(41-26)48-27-10-16-43(17-11-27)21-34-42-31-8-5-25(28-6-7-29(28)36(45)46)19-32(31)44(34)23-37(12-13-37)14-15-39/h1-5,8-9,18-19,27-29H,10-14,16-17,21-23H2,(H,45,46)
• InChIKey: AAUHQMYBOJZXCP-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 137.29 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	644.71
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid (CID 174196978) is 4-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid.

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

The canonical SMILES for 4-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid is N#CCC1(Cn2c(CN3CCC(Oc4cccc(COc5ccc(C#N)cc5F)n4)CC3)nc3ccc(C4C#CC4C(=O)O)cc32)CC1.

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

The InChIKey is AAUHQMYBOJZXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FN6O4/c38-30-18-24(20-40)4-9-33(30)47-22-26-2-1-3-35(41-26)48-27-10-16-43(17-11-27)21-34-42-31-8-5-25(28-6-7-29(28)36(45)46)19-32(31)44(34)23-37(12-13-37)14-15-39/h1-5,8-9,18-19,27-29H,10-14,16-17,21-23H2,(H,45,46).

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

4-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid has a molecular weight of 644.71 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]cyclobut-2-yne-1-carboxylic acid is sourced from PubChem (CID 174196978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).