(E)-3-[2-[[4-[[6-[(4-cyano-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

C35H33F2N7O4 — CID 174196995

About (E)-3-[2-[[4-[[6-[(4-cyano-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-cyano-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 174196995) has the molecular formula C35H33F2N7O4 and a molecular weight of 653.69 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-[[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-cyano-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: 174196995
• Molecular Formula: C35H33F2N7O4
• Molecular Weight: 653.69 g/mol
• Exact Mass: 653.26
• IUPAC Name: (E)-3-[2-[[4-[[6-[(4-cyano-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(C#N)cc5F)n4)CC3)n(CC3(CC#N)CC3)c2n1
• InChI: InChI=1S/C35H33F2N7O4/c1-22(16-33(45)46)27-4-5-28-34(42-27)44(21-35(10-11-35)12-13-38)31(40-28)19-43-14-8-24(9-15-43)48-32-7-3-25(36)29(41-32)20-47-30-6-2-23(18-39)17-26(30)37/h2-7,16-17,24H,8-12,14-15,19-21H2,1H3,(H,45,46)/b22-16+
• InChIKey: OYFIXQFRJLONAB-CJLVFECKSA-N
• XLogP: 5.78
• TPSA: 150.18 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	653.69
LogP ≤ 5	5.78
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-cyano-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-cyano-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 174196995) is (E)-3-[2-[[4-[[6-[(4-cyano-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-cyano-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-cyano-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(C#N)cc5F)n4)CC3)n(CC3(CC#N)CC3)c2n1.

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

The InChIKey is OYFIXQFRJLONAB-CJLVFECKSA-N. The full InChI is InChI=1S/C35H33F2N7O4/c1-22(16-33(45)46)27-4-5-28-34(42-27)44(21-35(10-11-35)12-13-38)31(40-28)19-43-14-8-24(9-15-43)48-32-7-3-25(36)29(41-32)20-47-30-6-2-23(18-39)17-26(30)37/h2-7,16-17,24H,8-12,14-15,19-21H2,1H3,(H,45,46)/b22-16+.

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

(E)-3-[2-[[4-[[6-[(4-cyano-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 653.69 g/mol, XLogP of 5.78, 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-cyano-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 174196995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).