2-[2-[[4-[[6-(4-chloro-2-fluorophenoxy)-2-pyridinyl]methyl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid

C30H33ClFN5O4 — CID 174045363

About 2-[2-[[4-[[6-(4-chloro-2-fluorophenoxy)-2-pyridinyl]methyl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid

2-[2-[[4-[[6-(4-chloro-2-fluorophenoxy)-2-pyridinyl]methyl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid (PubChem CID 174045363) has the molecular formula C30H33ClFN5O4 and a molecular weight of 582.08 g/mol. Its IUPAC name is 2-[2-[[4-[[6-(4-chloro-2-fluorophenoxy)-2-pyridinyl]methyl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[[6-(4-chloro-2-fluorophenoxy)-2-pyridinyl]methyl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid
• PubChem CID: 174045363
• Molecular Formula: C30H33ClFN5O4
• Molecular Weight: 582.08 g/mol
• Exact Mass: 581.22
• IUPAC Name: 2-[2-[[4-[[6-(4-chloro-2-fluorophenoxy)-2-pyridinyl]methyl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid
• SMILES: C=CC(=Nc1c(C)nc(CN2CCC(Cc3cccc(Oc4ccc(Cl)cc4F)n3)CC2)n1C[C@@H]1CCO1)C(=O)O
• InChI: InChI=1S/C30H33ClFN5O4/c1-3-25(30(38)39)35-29-19(2)33-27(37(29)17-23-11-14-40-23)18-36-12-9-20(10-13-36)15-22-5-4-6-28(34-22)41-26-8-7-21(31)16-24(26)32/h3-8,16,20,23H,1,9-15,17-18H2,2H3,(H,38,39)/t23-/m0/s1
• InChIKey: ORQFIGPEXXZVLS-QHCPKHFHSA-N
• XLogP: 5.76
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.08
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[6-(4-chloro-2-fluorophenoxy)-2-pyridinyl]methyl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid?

The IUPAC name of 2-[2-[[4-[[6-(4-chloro-2-fluorophenoxy)-2-pyridinyl]methyl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid (CID 174045363) is 2-[2-[[4-[[6-(4-chloro-2-fluorophenoxy)-2-pyridinyl]methyl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid.

What is the SMILES notation for 2-[2-[[4-[[6-(4-chloro-2-fluorophenoxy)-2-pyridinyl]methyl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid?

The canonical SMILES for 2-[2-[[4-[[6-(4-chloro-2-fluorophenoxy)-2-pyridinyl]methyl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid is C=CC(=Nc1c(C)nc(CN2CCC(Cc3cccc(Oc4ccc(Cl)cc4F)n3)CC2)n1C[C@@H]1CCO1)C(=O)O.

What is the InChIKey of 2-[2-[[4-[[6-(4-chloro-2-fluorophenoxy)-2-pyridinyl]methyl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid?

The InChIKey is ORQFIGPEXXZVLS-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H33ClFN5O4/c1-3-25(30(38)39)35-29-19(2)33-27(37(29)17-23-11-14-40-23)18-36-12-9-20(10-13-36)15-22-5-4-6-28(34-22)41-26-8-7-21(31)16-24(26)32/h3-8,16,20,23H,1,9-15,17-18H2,2H3,(H,38,39)/t23-/m0/s1.

What are the key properties of 2-[2-[[4-[[6-(4-chloro-2-fluorophenoxy)-2-pyridinyl]methyl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid?

2-[2-[[4-[[6-(4-chloro-2-fluorophenoxy)-2-pyridinyl]methyl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid has a molecular weight of 582.08 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[[6-(4-chloro-2-fluorophenoxy)-2-pyridinyl]methyl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]iminobut-3-enoic acid is sourced from PubChem (CID 174045363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).