(E)-3-[2-[[4-[[6-[(4-chloro-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]but-2-enoic acid

C34H34ClF2N7O4 — CID 174196596

About (E)-3-[2-[[4-[[6-[(4-chloro-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]but-2-enoic acid

(E)-3-[2-[[4-[[6-[(4-chloro-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]but-2-enoic acid (PubChem CID 174196596) has the molecular formula C34H34ClF2N7O4 and a molecular weight of 678.14 g/mol. Its IUPAC name is (E)-3-[2-[[4-[[6-[(4-chloro-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]but-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-[[4-[[6-[(4-chloro-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]but-2-enoic acid
• PubChem CID: 174196596
• Molecular Formula: C34H34ClF2N7O4
• Molecular Weight: 678.14 g/mol
• Exact Mass: 677.23
• IUPAC Name: (E)-3-[2-[[4-[[6-[(4-chloro-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]but-2-enoic acid
• SMILES: CCn1cncc1Cn1c(CN2CCC(Oc3ccc(F)c(COc4ccc(Cl)cc4F)n3)CC2)nc2ccc(/C(C)=C/C(=O)O)nc21
• InChI: InChI=1S/C34H34ClF2N7O4/c1-3-43-20-38-16-23(43)17-44-31(39-28-7-6-27(41-34(28)44)21(2)14-33(45)46)18-42-12-10-24(11-13-42)48-32-9-5-25(36)29(40-32)19-47-30-8-4-22(35)15-26(30)37/h4-9,14-16,20,24H,3,10-13,17-19H2,1-2H3,(H,45,46)/b21-14+
• InChIKey: YCIKCIAHBHFASJ-KGENOOAVSA-N
• XLogP: 6.13
• TPSA: 120.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.14
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-chloro-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]but-2-enoic acid?

The IUPAC name of (E)-3-[2-[[4-[[6-[(4-chloro-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]but-2-enoic acid (CID 174196596) is (E)-3-[2-[[4-[[6-[(4-chloro-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]but-2-enoic acid.

What is the SMILES notation for (E)-3-[2-[[4-[[6-[(4-chloro-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]but-2-enoic acid?

The canonical SMILES for (E)-3-[2-[[4-[[6-[(4-chloro-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]but-2-enoic acid is CCn1cncc1Cn1c(CN2CCC(Oc3ccc(F)c(COc4ccc(Cl)cc4F)n3)CC2)nc2ccc(/C(C)=C/C(=O)O)nc21.

What is the InChIKey of (E)-3-[2-[[4-[[6-[(4-chloro-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]but-2-enoic acid?

The InChIKey is YCIKCIAHBHFASJ-KGENOOAVSA-N. The full InChI is InChI=1S/C34H34ClF2N7O4/c1-3-43-20-38-16-23(43)17-44-31(39-28-7-6-27(41-34(28)44)21(2)14-33(45)46)18-42-12-10-24(11-13-42)48-32-9-5-25(36)29(40-32)19-47-30-8-4-22(35)15-26(30)37/h4-9,14-16,20,24H,3,10-13,17-19H2,1-2H3,(H,45,46)/b21-14+.

What are the key properties of (E)-3-[2-[[4-[[6-[(4-chloro-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]but-2-enoic acid?

(E)-3-[2-[[4-[[6-[(4-chloro-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]but-2-enoic acid has a molecular weight of 678.14 g/mol, XLogP of 6.13, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[[4-[[6-[(4-chloro-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]but-2-enoic acid is sourced from PubChem (CID 174196596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).