N-[5-(hydroxyamino)-5-oxopentyl]-2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carboxamide

C25H34F3N9O6 — CID 177376323

About N-[5-(hydroxyamino)-5-oxopentyl]-2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carboxamide

N-[5-(hydroxyamino)-5-oxopentyl]-2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 177376323) has the molecular formula C25H34F3N9O6 and a molecular weight of 613.60 g/mol. Its IUPAC name is N-[5-(hydroxyamino)-5-oxopentyl]-2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-(hydroxyamino)-5-oxopentyl]-2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 177376323
• Molecular Formula: C25H34F3N9O6
• Molecular Weight: 613.60 g/mol
• Exact Mass: 613.26
• IUPAC Name: N-[5-(hydroxyamino)-5-oxopentyl]-2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carboxamide
• SMILES: C[C@@H](COCCC(=O)N1CCN(c2ncc(C(=O)NCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C25H34F3N9O6/c1-16(33-18-14-32-34-23(41)21(18)25(26,27)28)15-43-11-5-20(39)36-7-9-37(10-8-36)24-30-12-17(13-31-24)22(40)29-6-3-2-4-19(38)35-42/h12-14,16,42H,2-11,15H2,1H3,(H,29,40)(H,35,38)(H2,33,34,41)/t16-/m0/s1
• InChIKey: JYGANUXFIOAQPJ-INIZCTEOSA-N
• XLogP: 0.54
• TPSA: 194.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.60
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	5
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(hydroxyamino)-5-oxopentyl]-2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[5-(hydroxyamino)-5-oxopentyl]-2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carboxamide (CID 177376323) is N-[5-(hydroxyamino)-5-oxopentyl]-2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[5-(hydroxyamino)-5-oxopentyl]-2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[5-(hydroxyamino)-5-oxopentyl]-2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carboxamide is C[C@@H](COCCC(=O)N1CCN(c2ncc(C(=O)NCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of N-[5-(hydroxyamino)-5-oxopentyl]-2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is JYGANUXFIOAQPJ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H34F3N9O6/c1-16(33-18-14-32-34-23(41)21(18)25(26,27)28)15-43-11-5-20(39)36-7-9-37(10-8-36)24-30-12-17(13-31-24)22(40)29-6-3-2-4-19(38)35-42/h12-14,16,42H,2-11,15H2,1H3,(H,29,40)(H,35,38)(H2,33,34,41)/t16-/m0/s1.

What are the key properties of N-[5-(hydroxyamino)-5-oxopentyl]-2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carboxamide?

N-[5-(hydroxyamino)-5-oxopentyl]-2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 613.60 g/mol, XLogP of 0.54, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(hydroxyamino)-5-oxopentyl]-2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 177376323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).