(E)-N-hydroxy-3-[4-[[2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]prop-2-enamide

C29H33F3N8O6 — CID 171038089

About (E)-N-hydroxy-3-[4-[[2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[4-[[2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]prop-2-enamide (PubChem CID 171038089) has the molecular formula C29H33F3N8O6 and a molecular weight of 646.63 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-hydroxy-3-[4-[[2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]prop-2-enamide
• PubChem CID: 171038089
• Molecular Formula: C29H33F3N8O6
• Molecular Weight: 646.63 g/mol
• Exact Mass: 646.25
• IUPAC Name: (E)-N-hydroxy-3-[4-[[2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]prop-2-enamide
• SMILES: C[C@@H](COCCC(=O)N1CCN(c2ncc(OCc3ccc(/C=C/C(=O)NO)cc3)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C29H33F3N8O6/c1-19(36-23-16-35-37-27(43)26(23)29(30,31)32)17-45-13-8-25(42)39-9-11-40(12-10-39)28-33-14-22(15-34-28)46-18-21-4-2-20(3-5-21)6-7-24(41)38-44/h2-7,14-16,19,44H,8-13,17-18H2,1H3,(H,38,41)(H2,36,37,43)/b7-6+/t19-/m0/s1
• InChIKey: BIFMDHUVYGGFCU-GHOSXJJBSA-N
• XLogP: 2.23
• TPSA: 174.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.63
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-N-hydroxy-3-[4-[[2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-hydroxy-3-[4-[[2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]prop-2-enamide (CID 171038089) is (E)-N-hydroxy-3-[4-[[2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-hydroxy-3-[4-[[2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-hydroxy-3-[4-[[2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]prop-2-enamide is C[C@@H](COCCC(=O)N1CCN(c2ncc(OCc3ccc(/C=C/C(=O)NO)cc3)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of (E)-N-hydroxy-3-[4-[[2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]prop-2-enamide?

The InChIKey is BIFMDHUVYGGFCU-GHOSXJJBSA-N. The full InChI is InChI=1S/C29H33F3N8O6/c1-19(36-23-16-35-37-27(43)26(23)29(30,31)32)17-45-13-8-25(42)39-9-11-40(12-10-39)28-33-14-22(15-34-28)46-18-21-4-2-20(3-5-21)6-7-24(41)38-44/h2-7,14-16,19,44H,8-13,17-18H2,1H3,(H,38,41)(H2,36,37,43)/b7-6+/t19-/m0/s1.

What are the key properties of (E)-N-hydroxy-3-[4-[[2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]prop-2-enamide?

(E)-N-hydroxy-3-[4-[[2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]prop-2-enamide has a molecular weight of 646.63 g/mol, XLogP of 2.23, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-hydroxy-3-[4-[[2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 171038089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).