(E)-3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid

C32H31FN6O5 — CID 170938248

About (E)-3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid

(E)-3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid (PubChem CID 170938248) has the molecular formula C32H31FN6O5 and a molecular weight of 598.64 g/mol. Its IUPAC name is (E)-3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-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]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid
• PubChem CID: 170938248
• Molecular Formula: C32H31FN6O5
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.23
• IUPAC Name: (E)-3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid
• SMILES: N#Cc1ccc(OCc2cccc(OC3CCN(Cc4nc5ccc(/C=C/C(=O)O)nc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
• InChI: InChI=1S/C32H31FN6O5/c33-26-16-21(17-34)4-8-28(26)43-20-23-2-1-3-30(35-23)44-24-10-13-38(14-11-24)19-29-37-27-7-5-22(6-9-31(40)41)36-32(27)39(29)18-25-12-15-42-25/h1-9,16,24-25H,10-15,18-20H2,(H,40,41)/b9-6+/t25-/m0/s1
• InChIKey: NADYEPDUXLWVSM-QLUGYHCRSA-N
• XLogP: 4.35
• TPSA: 135.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	4.35
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]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-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]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid (CID 170938248) is (E)-3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-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]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-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]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid is N#Cc1ccc(OCc2cccc(OC3CCN(Cc4nc5ccc(/C=C/C(=O)O)nc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.

What is the InChIKey of (E)-3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid?

The InChIKey is NADYEPDUXLWVSM-QLUGYHCRSA-N. The full InChI is InChI=1S/C32H31FN6O5/c33-26-16-21(17-34)4-8-28(26)43-20-23-2-1-3-30(35-23)44-24-10-13-38(14-11-24)19-29-37-27-7-5-22(6-9-31(40)41)36-32(27)39(29)18-25-12-15-42-25/h1-9,16,24-25H,10-15,18-20H2,(H,40,41)/b9-6+/t25-/m0/s1.

What are the key properties of (E)-3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid?

(E)-3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid has a molecular weight of 598.64 g/mol, XLogP of 4.35, 11 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]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 170938248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).