(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridin-5-yl]but-2-enoic acid

C34H33ClF2N6O4 — CID 174196967

About (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]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-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridin-5-yl]but-2-enoic acid (PubChem CID 174196967) has the molecular formula C34H33ClF2N6O4 and a molecular weight of 663.13 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-[[1-(cyanomethyl)cyclopropyl]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-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridin-5-yl]but-2-enoic acid
• PubChem CID: 174196967
• Molecular Formula: C34H33ClF2N6O4
• Molecular Weight: 663.13 g/mol
• Exact Mass: 662.22
• IUPAC Name: (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridin-5-yl]but-2-enoic acid
• SMILES: C/C(=C\C(=O)O)c1ccc2nc(CN3CCC(Oc4ccc(F)c(COc5ccc(Cl)cc5F)n4)CC3)n(CC3(CC#N)CC3)c2n1
• InChI: InChI=1S/C34H33ClF2N6O4/c1-21(16-32(44)45)26-4-5-27-33(41-26)43(20-34(10-11-34)12-13-38)30(39-27)18-42-14-8-23(9-15-42)47-31-7-3-24(36)28(40-31)19-46-29-6-2-22(35)17-25(29)37/h2-7,16-17,23H,8-12,14-15,18-20H2,1H3,(H,44,45)/b21-16+
• InChIKey: CPIINYOLPPLCPZ-LTGZKZEYSA-N
• XLogP: 6.56
• TPSA: 126.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.13
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[1-(cyanomethyl)cyclopropyl]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-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridin-5-yl]but-2-enoic acid (CID 174196967) is (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]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-[[1-(cyanomethyl)cyclopropyl]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-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridin-5-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1ccc2nc(CN3CCC(Oc4ccc(F)c(COc5ccc(Cl)cc5F)n4)CC3)n(CC3(CC#N)CC3)c2n1.

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-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridin-5-yl]but-2-enoic acid?

The InChIKey is CPIINYOLPPLCPZ-LTGZKZEYSA-N. The full InChI is InChI=1S/C34H33ClF2N6O4/c1-21(16-32(44)45)26-4-5-27-33(41-26)43(20-34(10-11-34)12-13-38)30(39-27)18-42-14-8-23(9-15-42)47-31-7-3-24(36)28(40-31)19-46-29-6-2-22(35)17-25(29)37/h2-7,16-17,23H,8-12,14-15,18-20H2,1H3,(H,44,45)/b21-16+.

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-[[1-(cyanomethyl)cyclopropyl]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-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridin-5-yl]but-2-enoic acid has a molecular weight of 663.13 g/mol, XLogP of 6.56, 12 rotatable bonds, 1 hydrogen bond donors, and 9 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-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridin-5-yl]but-2-enoic acid is sourced from PubChem (CID 174196967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).