(E)-3-[2-cyano-4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide

C39H36FN7O5 — CID 177282572

About (E)-3-[2-cyano-4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[2-cyano-4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 177282572) has the molecular formula C39H36FN7O5 and a molecular weight of 701.76 g/mol. Its IUPAC name is (E)-3-[2-cyano-4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-cyano-4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
• PubChem CID: 177282572
• Molecular Formula: C39H36FN7O5
• Molecular Weight: 701.76 g/mol
• Exact Mass: 701.28
• IUPAC Name: (E)-3-[2-cyano-4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
• SMILES: CC(C)(O)COc1ccc(-c2cnc(N3CCC(NCc4ccc(/C=C/C(=O)NO)c(C#N)c4)CC3)c(C#N)c2-c2ccc(C#N)c(F)c2)cc1O
• InChI: InChI=1S/C39H36FN7O5/c1-39(2,50)23-52-35-9-7-26(17-34(35)48)32-22-45-38(31(20-43)37(32)27-5-6-28(18-41)33(40)16-27)47-13-11-30(12-14-47)44-21-24-3-4-25(29(15-24)19-42)8-10-36(49)46-51/h3-10,15-17,22,30,44,48,50-51H,11-14,21,23H2,1-2H3,(H,46,49)/b10-8+
• InChIKey: GWADQWPCNFDVIN-CSKARUKUSA-N
• XLogP: 5.30
• TPSA: 198.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.76
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-cyano-4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?

The IUPAC name of (E)-3-[2-cyano-4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 177282572) is (E)-3-[2-cyano-4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

What is the SMILES notation for (E)-3-[2-cyano-4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?

The canonical SMILES for (E)-3-[2-cyano-4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide is CC(C)(O)COc1ccc(-c2cnc(N3CCC(NCc4ccc(/C=C/C(=O)NO)c(C#N)c4)CC3)c(C#N)c2-c2ccc(C#N)c(F)c2)cc1O.

What is the InChIKey of (E)-3-[2-cyano-4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?

The InChIKey is GWADQWPCNFDVIN-CSKARUKUSA-N. The full InChI is InChI=1S/C39H36FN7O5/c1-39(2,50)23-52-35-9-7-26(17-34(35)48)32-22-45-38(31(20-43)37(32)27-5-6-28(18-41)33(40)16-27)47-13-11-30(12-14-47)44-21-24-3-4-25(29(15-24)19-42)8-10-36(49)46-51/h3-10,15-17,22,30,44,48,50-51H,11-14,21,23H2,1-2H3,(H,46,49)/b10-8+.

What are the key properties of (E)-3-[2-cyano-4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?

(E)-3-[2-cyano-4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 701.76 g/mol, XLogP of 5.30, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-cyano-4-[[[1-[3-cyano-4-(4-cyano-3-fluorophenyl)-5-[3-hydroxy-4-(2-hydroxy-2-methylpropoxy)phenyl]-2-pyridinyl]piperidin-4-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 177282572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).