(E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid

C33H32FN5O5 — CID 177267712

About (E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]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-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid (PubChem CID 177267712) has the molecular formula C33H32FN5O5 and a molecular weight of 597.65 g/mol. Its IUPAC name is (E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]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-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid
• PubChem CID: 177267712
• Molecular Formula: C33H32FN5O5
• Molecular Weight: 597.65 g/mol
• Exact Mass: 597.24
• IUPAC Name: (E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid
• SMILES: N#Cc1ccc(COc2cccc(OC3CCN(Cc4nc5ccc(/C=C/C(=O)O)nc5n4C[C@@H]4CCO4)CC3)c2)c(F)c1
• InChI: InChI=1S/C33H32FN5O5/c34-29-16-22(18-35)4-5-23(29)21-43-26-2-1-3-27(17-26)44-25-10-13-38(14-11-25)20-31-37-30-8-6-24(7-9-32(40)41)36-33(30)39(31)19-28-12-15-42-28/h1-9,16-17,25,28H,10-15,19-21H2,(H,40,41)/b9-7+/t28-/m0/s1
• InChIKey: HTPWZRYOAKKLPN-UQJBAWBLSA-N
• XLogP: 4.95
• TPSA: 122.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.65
LogP ≤ 5	4.95
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-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]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-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid (CID 177267712) is (E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]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-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]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-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid is N#Cc1ccc(COc2cccc(OC3CCN(Cc4nc5ccc(/C=C/C(=O)O)nc5n4C[C@@H]4CCO4)CC3)c2)c(F)c1.

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

The InChIKey is HTPWZRYOAKKLPN-UQJBAWBLSA-N. The full InChI is InChI=1S/C33H32FN5O5/c34-29-16-22(18-35)4-5-23(29)21-43-26-2-1-3-27(17-26)44-25-10-13-38(14-11-25)20-31-37-30-8-6-24(7-9-32(40)41)36-33(30)39(31)19-28-12-15-42-28/h1-9,16-17,25,28H,10-15,19-21H2,(H,40,41)/b9-7+/t28-/m0/s1.

What are the key properties of (E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]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-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]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 597.65 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]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 177267712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).