N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide

C19H23F6N7O4S — CID 170168767

About N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide

N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide (PubChem CID 170168767) has the molecular formula C19H23F6N7O4S and a molecular weight of 559.49 g/mol. Its IUPAC name is N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide
• PubChem CID: 170168767
• Molecular Formula: C19H23F6N7O4S
• Molecular Weight: 559.49 g/mol
• Exact Mass: 559.14
• IUPAC Name: N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide
• SMILES: CC(CONS(=O)(=O)CC1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C19H23F6N7O4S/c1-11(29-14-8-28-30-16(33)15(14)19(23,24)25)9-36-31-37(34,35)10-12-2-4-32(5-3-12)17-26-6-13(7-27-17)18(20,21)22/h6-8,11-12,31H,2-5,9-10H2,1H3,(H2,29,30,33)
• InChIKey: FHMRKMHNMYYPCR-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide?

The IUPAC name of N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide (CID 170168767) is N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide.

What is the SMILES notation for N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide?

The canonical SMILES for N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide is CC(CONS(=O)(=O)CC1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide?

The InChIKey is FHMRKMHNMYYPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F6N7O4S/c1-11(29-14-8-28-30-16(33)15(14)19(23,24)25)9-36-31-37(34,35)10-12-2-4-32(5-3-12)17-26-6-13(7-27-17)18(20,21)22/h6-8,11-12,31H,2-5,9-10H2,1H3,(H2,29,30,33).

What are the key properties of N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide?

N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide has a molecular weight of 559.49 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 170168767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).