N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]acetamide

C20H21F6N7O3 — CID 170167857

About N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]acetamide

N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]acetamide (PubChem CID 170167857) has the molecular formula C20H21F6N7O3 and a molecular weight of 521.42 g/mol. Its IUPAC name is N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]acetamide
• PubChem CID: 170167857
• Molecular Formula: C20H21F6N7O3
• Molecular Weight: 521.42 g/mol
• Exact Mass: 521.16
• IUPAC Name: N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]acetamide
• SMILES: CC(CONC(=O)CC1=CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C20H21F6N7O3/c1-11(30-14-9-29-31-17(35)16(14)20(24,25)26)10-36-32-15(34)6-12-2-4-33(5-3-12)18-27-7-13(8-28-18)19(21,22)23/h2,7-9,11H,3-6,10H2,1H3,(H,32,34)(H2,30,31,35)
• InChIKey: CRFCGDMURSTZQD-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.42
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]acetamide?

The IUPAC name of N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]acetamide (CID 170167857) is N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]acetamide.

What is the SMILES notation for N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]acetamide?

The canonical SMILES for N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]acetamide is CC(CONC(=O)CC1=CCN(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]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]acetamide?

The InChIKey is CRFCGDMURSTZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N7O3/c1-11(30-14-9-29-31-17(35)16(14)20(24,25)26)10-36-32-15(34)6-12-2-4-33(5-3-12)18-27-7-13(8-28-18)19(21,22)23/h2,7-9,11H,3-6,10H2,1H3,(H,32,34)(H2,30,31,35).

What are the key properties of N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]acetamide?

N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]acetamide has a molecular weight of 521.42 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]acetamide is sourced from PubChem (CID 170167857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).