4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridin-5-yl]cyclobut-2-yne-1-carboxylic acid

C37H33F2N7O4 — CID 174201503

About 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenoxy]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-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenoxy]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 174201503) has the molecular formula C37H33F2N7O4 and a molecular weight of 677.71 g/mol. Its IUPAC name is 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenoxy]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-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenoxy]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: 174201503
• Molecular Formula: C37H33F2N7O4
• Molecular Weight: 677.71 g/mol
• Exact Mass: 677.26
• IUPAC Name: 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenoxy]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)c3)CC2)nc2ccc(C3C#CC3C(=O)O)nc21
• InChI: InChI=1S/C37H33F2N7O4/c1-2-45-22-41-18-25(45)19-46-35(42-33-9-8-32(43-36(33)46)28-5-6-29(28)37(47)48)20-44-13-11-26(12-14-44)50-27-4-7-30(38)24(16-27)21-49-34-10-3-23(17-40)15-31(34)39/h3-4,7-10,15-16,18,22,26,28-29H,2,11-14,19-21H2,1H3,(H,47,48)
• InChIKey: AQDSKTLLLHOWSJ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 131.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.71
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenoxy]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-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridin-5-yl]cyclobut-2-yne-1-carboxylic acid (CID 174201503) is 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenoxy]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-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenoxy]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-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenoxy]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)c3)CC2)nc2ccc(C3C#CC3C(=O)O)nc21.

What is the InChIKey of 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenoxy]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 AQDSKTLLLHOWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F2N7O4/c1-2-45-22-41-18-25(45)19-46-35(42-33-9-8-32(43-36(33)46)28-5-6-29(28)37(47)48)20-44-13-11-26(12-14-44)50-27-4-7-30(38)24(16-27)21-49-34-10-3-23(17-40)15-31(34)39/h3-4,7-10,15-16,18,22,26,28-29H,2,11-14,19-21H2,1H3,(H,47,48).

What are the key properties of 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenoxy]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-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenoxy]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 677.71 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenoxy]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 174201503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).