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

C37H34FN7O4 — CID 174201517

About 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]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]phenoxy]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 174201517) has the molecular formula C37H34FN7O4 and a molecular weight of 659.72 g/mol. Its IUPAC name is 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]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]phenoxy]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: 174201517
• Molecular Formula: C37H34FN7O4
• Molecular Weight: 659.72 g/mol
• Exact Mass: 659.27
• IUPAC Name: 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]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(Oc3cccc(COc4ccc(C#N)cc4F)c3)CC2)nc2ccc(C3C#CC3C(=O)O)nc21
• InChI: InChI=1S/C37H34FN7O4/c1-2-44-23-40-19-26(44)20-45-35(41-33-10-9-32(42-36(33)45)29-7-8-30(29)37(46)47)21-43-14-12-27(13-15-43)49-28-5-3-4-25(16-28)22-48-34-11-6-24(18-39)17-31(34)38/h3-6,9-11,16-17,19,23,27,29-30H,2,12-15,20-22H2,1H3,(H,46,47)
• InChIKey: VLNQYGHPPATROT-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 131.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.72
LogP ≤ 5	5.13
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]phenoxy]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]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridin-5-yl]cyclobut-2-yne-1-carboxylic acid (CID 174201517) is 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]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]phenoxy]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]phenoxy]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(Oc3cccc(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]phenoxy]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 VLNQYGHPPATROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN7O4/c1-2-44-23-40-19-26(44)20-45-35(41-33-10-9-32(42-36(33)45)29-7-8-30(29)37(46)47)21-43-14-12-27(13-15-43)49-28-5-3-4-25(16-28)22-48-34-11-6-24(18-39)17-31(34)38/h3-6,9-11,16-17,19,23,27,29-30H,2,12-15,20-22H2,1H3,(H,46,47).

What are the key properties of 4-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]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]phenoxy]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 659.72 g/mol, XLogP of 5.13, 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]phenoxy]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 174201517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).