N-[2-(dihydroxyamino)-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophen-3-yl]-4-methyl-N-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]cyclohexane-1-carboxamide

C29H35F3N4O5S — CID 162560231

About N-[2-(dihydroxyamino)-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophen-3-yl]-4-methyl-N-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]cyclohexane-1-carboxamide

N-[2-(dihydroxyamino)-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophen-3-yl]-4-methyl-N-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]cyclohexane-1-carboxamide (PubChem CID 162560231) has the molecular formula C29H35F3N4O5S and a molecular weight of 608.68 g/mol. Its IUPAC name is N-[2-(dihydroxyamino)-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophen-3-yl]-4-methyl-N-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dihydroxyamino)-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophen-3-yl]-4-methyl-N-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]cyclohexane-1-carboxamide
• PubChem CID: 162560231
• Molecular Formula: C29H35F3N4O5S
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.23
• IUPAC Name: N-[2-(dihydroxyamino)-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophen-3-yl]-4-methyl-N-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]cyclohexane-1-carboxamide
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC3(C(F)(F)F)CCC3)sc2N(O)O)C2CCC(Oc3ccc(=O)[nH]n3)CC2)CC1
• InChI: InChI=1S/C29H35F3N4O5S/c1-18-3-5-19(6-4-18)26(38)35(20-7-9-21(10-8-20)41-25-12-11-24(37)33-34-25)23-17-22(42-27(23)36(39)40)13-16-28(14-2-15-28)29(30,31)32/h11-12,17-21,39-40H,2-10,14-15H2,1H3,(H,33,37)
• InChIKey: MRSRALPJBUPDMH-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 118.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(dihydroxyamino)-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophen-3-yl]-4-methyl-N-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[2-(dihydroxyamino)-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophen-3-yl]-4-methyl-N-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]cyclohexane-1-carboxamide (CID 162560231) is N-[2-(dihydroxyamino)-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophen-3-yl]-4-methyl-N-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[2-(dihydroxyamino)-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophen-3-yl]-4-methyl-N-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[2-(dihydroxyamino)-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophen-3-yl]-4-methyl-N-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]cyclohexane-1-carboxamide is CC1CCC(C(=O)N(c2cc(C#CC3(C(F)(F)F)CCC3)sc2N(O)O)C2CCC(Oc3ccc(=O)[nH]n3)CC2)CC1.

What is the InChIKey of N-[2-(dihydroxyamino)-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophen-3-yl]-4-methyl-N-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]cyclohexane-1-carboxamide?

The InChIKey is MRSRALPJBUPDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O5S/c1-18-3-5-19(6-4-18)26(38)35(20-7-9-21(10-8-20)41-25-12-11-24(37)33-34-25)23-17-22(42-27(23)36(39)40)13-16-28(14-2-15-28)29(30,31)32/h11-12,17-21,39-40H,2-10,14-15H2,1H3,(H,33,37).

What are the key properties of N-[2-(dihydroxyamino)-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophen-3-yl]-4-methyl-N-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]cyclohexane-1-carboxamide?

N-[2-(dihydroxyamino)-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophen-3-yl]-4-methyl-N-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]cyclohexane-1-carboxamide has a molecular weight of 608.68 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dihydroxyamino)-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophen-3-yl]-4-methyl-N-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 162560231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).