2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C32H30F2N8O4 — CID 170938408

About 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 170938408) has the molecular formula C32H30F2N8O4 and a molecular weight of 628.64 g/mol. Its IUPAC name is 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 170938408
• Molecular Formula: C32H30F2N8O4
• Molecular Weight: 628.64 g/mol
• Exact Mass: 628.24
• IUPAC Name: 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: CCn1cncc1Cn1c(CN2CCC(Oc3ccc(F)c(COc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)O)nc21
• InChI: InChI=1S/C32H30F2N8O4/c1-2-41-19-36-15-21(41)16-42-29(37-25-5-6-26(32(43)44)39-31(25)42)17-40-11-9-22(10-12-40)46-30-8-4-23(33)27(38-30)18-45-28-7-3-20(14-35)13-24(28)34/h3-8,13,15,19,22H,2,9-12,16-18H2,1H3,(H,43,44)
• InChIKey: BBNOWQYEBJMSJH-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 144.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.64
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 170938408) is 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is CCn1cncc1Cn1c(CN2CCC(Oc3ccc(F)c(COc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)O)nc21.

What is the InChIKey of 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is BBNOWQYEBJMSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N8O4/c1-2-41-19-36-15-21(41)16-42-29(37-25-5-6-26(32(43)44)39-31(25)42)17-40-11-9-22(10-12-40)46-30-8-4-23(33)27(38-30)18-45-28-7-3-20(14-35)13-24(28)34/h3-8,13,15,19,22H,2,9-12,16-18H2,1H3,(H,43,44).

What are the key properties of 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 628.64 g/mol, XLogP of 4.56, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 170938408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).