4-[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]pyridin-5-yl]cyclobut-2-yne-1-carboxylic acid

C36H32F2N8O4 — CID 174201376

About 4-[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]pyridin-5-yl]cyclobut-2-yne-1-carboxylic acid

4-[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]pyridin-5-yl]cyclobut-2-yne-1-carboxylic acid (PubChem CID 174201376) has the molecular formula C36H32F2N8O4 and a molecular weight of 678.70 g/mol. Its IUPAC name is 4-[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]pyridin-5-yl]cyclobut-2-yne-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[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]pyridin-5-yl]cyclobut-2-yne-1-carboxylic acid
• PubChem CID: 174201376
• Molecular Formula: C36H32F2N8O4
• Molecular Weight: 678.70 g/mol
• Exact Mass: 678.25
• IUPAC Name: 4-[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]pyridin-5-yl]cyclobut-2-yne-1-carboxylic acid
• SMILES: CCn1cncc1Cn1c(CN2CCC(Oc3ccc(F)c(COc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C3C#CC3C(=O)O)nc21
• InChI: InChI=1S/C36H32F2N8O4/c1-2-45-21-40-17-23(45)18-46-33(41-30-8-7-29(43-35(30)46)25-4-5-26(25)36(47)48)19-44-13-11-24(12-14-44)50-34-10-6-27(37)31(42-34)20-49-32-9-3-22(16-39)15-28(32)38/h3,6-10,15,17,21,24-26H,2,11-14,18-20H2,1H3,(H,47,48)
• InChIKey: OJGJZEODQXSPDR-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 144.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.70
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridin-5-yl]cyclobut-2-yne-1-carboxylic acid?

The IUPAC name of 4-[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]pyridin-5-yl]cyclobut-2-yne-1-carboxylic acid (CID 174201376) is 4-[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]pyridin-5-yl]cyclobut-2-yne-1-carboxylic acid.

What is the SMILES notation for 4-[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]pyridin-5-yl]cyclobut-2-yne-1-carboxylic acid?

The canonical SMILES for 4-[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]pyridin-5-yl]cyclobut-2-yne-1-carboxylic acid is CCn1cncc1Cn1c(CN2CCC(Oc3ccc(F)c(COc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C3C#CC3C(=O)O)nc21.

What is the InChIKey of 4-[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]pyridin-5-yl]cyclobut-2-yne-1-carboxylic acid?

The InChIKey is OJGJZEODQXSPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F2N8O4/c1-2-45-21-40-17-23(45)18-46-33(41-30-8-7-29(43-35(30)46)25-4-5-26(25)36(47)48)19-44-13-11-24(12-14-44)50-34-10-6-27(37)31(42-34)20-49-32-9-3-22(16-39)15-28(32)38/h3,6-10,15,17,21,24-26H,2,11-14,18-20H2,1H3,(H,47,48).

What are the key properties of 4-[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]pyridin-5-yl]cyclobut-2-yne-1-carboxylic acid?

4-[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]pyridin-5-yl]cyclobut-2-yne-1-carboxylic acid has a molecular weight of 678.70 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]pyridin-5-yl]cyclobut-2-yne-1-carboxylic acid is sourced from PubChem (CID 174201376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).