(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid

C32H31ClF2N4O5 — CID 170938437

About (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid

(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid (PubChem CID 170938437) has the molecular formula C32H31ClF2N4O5 and a molecular weight of 625.07 g/mol. Its IUPAC name is (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid
• PubChem CID: 170938437
• Molecular Formula: C32H31ClF2N4O5
• Molecular Weight: 625.07 g/mol
• Exact Mass: 624.20
• IUPAC Name: (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1cc(F)c2nc(CN3CCC(Oc4cccc(COc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C32H31ClF2N4O5/c33-21-5-6-28(25(34)16-21)43-19-22-2-1-3-30(36-22)44-23-8-11-38(12-9-23)18-29-37-32-26(35)14-20(4-7-31(40)41)15-27(32)39(29)17-24-10-13-42-24/h1-7,14-16,23-24H,8-13,17-19H2,(H,40,41)/b7-4+/t24-/m0/s1
• InChIKey: PRKSRABGOVOTMG-BSBODGDASA-N
• XLogP: 5.87
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.07
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid (CID 170938437) is (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cc(F)c2nc(CN3CCC(Oc4cccc(COc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid?

The InChIKey is PRKSRABGOVOTMG-BSBODGDASA-N. The full InChI is InChI=1S/C32H31ClF2N4O5/c33-21-5-6-28(25(34)16-21)43-19-22-2-1-3-30(36-22)44-23-8-11-38(12-9-23)18-29-37-32-26(35)14-20(4-7-31(40)41)15-27(32)39(29)17-24-10-13-42-24/h1-7,14-16,23-24H,8-13,17-19H2,(H,40,41)/b7-4+/t24-/m0/s1.

What are the key properties of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid?

(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 625.07 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 170938437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).