(E)-3-[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]prop-2-enoic acid

C34H32F2N8O4 — CID 170938234

About (E)-3-[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]prop-2-enoic acid

(E)-3-[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]prop-2-enoic acid (PubChem CID 170938234) has the molecular formula C34H32F2N8O4 and a molecular weight of 654.68 g/mol. Its IUPAC name is (E)-3-[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]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[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]prop-2-enoic acid
• PubChem CID: 170938234
• Molecular Formula: C34H32F2N8O4
• Molecular Weight: 654.68 g/mol
• Exact Mass: 654.25
• IUPAC Name: (E)-3-[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]prop-2-enoic acid
• SMILES: CCn1cncc1Cn1c(CN2CCC(Oc3ccc(F)c(COc4ccc(C#N)cc4F)n3)CC2)nc2ccc(/C=C/C(=O)O)nc21
• InChI: InChI=1S/C34H32F2N8O4/c1-2-43-21-38-17-24(43)18-44-31(40-28-7-4-23(39-34(28)44)5-10-33(45)46)19-42-13-11-25(12-14-42)48-32-9-6-26(35)29(41-32)20-47-30-8-3-22(16-37)15-27(30)36/h3-10,15,17,21,25H,2,11-14,18-20H2,1H3,(H,45,46)/b10-5+
• InChIKey: HIRPPGYWYCQUTO-BJMVGYQFSA-N
• XLogP: 4.96
• TPSA: 144.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.68
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[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]prop-2-enoic acid?

The IUPAC name of (E)-3-[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]prop-2-enoic acid (CID 170938234) is (E)-3-[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]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[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]prop-2-enoic acid?

The canonical SMILES for (E)-3-[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]prop-2-enoic acid is CCn1cncc1Cn1c(CN2CCC(Oc3ccc(F)c(COc4ccc(C#N)cc4F)n3)CC2)nc2ccc(/C=C/C(=O)O)nc21.

What is the InChIKey of (E)-3-[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]prop-2-enoic acid?

The InChIKey is HIRPPGYWYCQUTO-BJMVGYQFSA-N. The full InChI is InChI=1S/C34H32F2N8O4/c1-2-43-21-38-17-24(43)18-44-31(40-28-7-4-23(39-34(28)44)5-10-33(45)46)19-42-13-11-25(12-14-42)48-32-9-6-26(35)29(41-32)20-47-30-8-3-22(16-37)15-27(30)36/h3-10,15,17,21,25H,2,11-14,18-20H2,1H3,(H,45,46)/b10-5+.

What are the key properties of (E)-3-[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]prop-2-enoic acid?

(E)-3-[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]prop-2-enoic acid has a molecular weight of 654.68 g/mol, XLogP of 4.96, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[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]prop-2-enoic acid is sourced from PubChem (CID 170938234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).