2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)indole-6-carboxylic acid

C32H31FN4O5 — CID 167494336

About 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)indole-6-carboxylic acid

2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)indole-6-carboxylic acid (PubChem CID 167494336) has the molecular formula C32H31FN4O5 and a molecular weight of 570.62 g/mol. Its IUPAC name is 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)indole-6-carboxylic acid
• PubChem CID: 167494336
• Molecular Formula: C32H31FN4O5
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.23
• IUPAC Name: 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)indole-6-carboxylic acid
• SMILES: N#Cc1ccc(OCc2cccc(OC3CCN(Cc4cc5ccc(C(=O)O)cc5n4CC4CCO4)CC3)n2)c(F)c1
• InChI: InChI=1S/C32H31FN4O5/c33-28-14-21(17-34)4-7-30(28)41-20-24-2-1-3-31(35-24)42-26-8-11-36(12-9-26)18-25-15-22-5-6-23(32(38)39)16-29(22)37(25)19-27-10-13-40-27/h1-7,14-16,26-27H,8-13,18-20H2,(H,38,39)
• InChIKey: KQXWCAZVTYPVEO-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 109.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)indole-6-carboxylic acid?

The IUPAC name of 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)indole-6-carboxylic acid (CID 167494336) is 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)indole-6-carboxylic acid.

What is the SMILES notation for 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)indole-6-carboxylic acid?

The canonical SMILES for 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)indole-6-carboxylic acid is N#Cc1ccc(OCc2cccc(OC3CCN(Cc4cc5ccc(C(=O)O)cc5n4CC4CCO4)CC3)n2)c(F)c1.

What is the InChIKey of 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)indole-6-carboxylic acid?

The InChIKey is KQXWCAZVTYPVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O5/c33-28-14-21(17-34)4-7-30(28)41-20-24-2-1-3-31(35-24)42-26-8-11-36(12-9-26)18-25-15-22-5-6-23(32(38)39)16-29(22)37(25)19-27-10-13-40-27/h1-7,14-16,26-27H,8-13,18-20H2,(H,38,39).

What are the key properties of 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)indole-6-carboxylic acid?

2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)indole-6-carboxylic acid has a molecular weight of 570.62 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 167494336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).