N-[6-fluoro-6-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-dihydropyridin-4-yl]acetamide

C20H20F7N7O3 — CID 170983008

About N-[6-fluoro-6-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-dihydropyridin-4-yl]acetamide

N-[6-fluoro-6-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-dihydropyridin-4-yl]acetamide (PubChem CID 170983008) has the molecular formula C20H20F7N7O3 and a molecular weight of 539.41 g/mol. Its IUPAC name is N-[6-fluoro-6-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-dihydropyridin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-fluoro-6-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-dihydropyridin-4-yl]acetamide
• PubChem CID: 170983008
• Molecular Formula: C20H20F7N7O3
• Molecular Weight: 539.41 g/mol
• Exact Mass: 539.15
• IUPAC Name: N-[6-fluoro-6-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-dihydropyridin-4-yl]acetamide
• SMILES: CC(=O)NC1=CCN(c2ncc(C(F)(F)F)cn2)C(F)(OC[C@H](C)Nc2cn[nH]c(=O)c2C(F)(F)F)C1
• InChI: InChI=1S/C20H20F7N7O3/c1-10(31-14-8-30-33-16(36)15(14)20(25,26)27)9-37-18(21)5-13(32-11(2)35)3-4-34(18)17-28-6-12(7-29-17)19(22,23)24/h3,6-8,10H,4-5,9H2,1-2H3,(H,32,35)(H2,31,33,36)/t10-,18?/m0/s1
• InChIKey: GCHOOIBXAPBHOM-APDXDRDNSA-N
• XLogP: 2.97
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.41
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-fluoro-6-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-dihydropyridin-4-yl]acetamide?

The IUPAC name of N-[6-fluoro-6-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-dihydropyridin-4-yl]acetamide (CID 170983008) is N-[6-fluoro-6-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-dihydropyridin-4-yl]acetamide.

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

The canonical SMILES for N-[6-fluoro-6-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-dihydropyridin-4-yl]acetamide is CC(=O)NC1=CCN(c2ncc(C(F)(F)F)cn2)C(F)(OC[C@H](C)Nc2cn[nH]c(=O)c2C(F)(F)F)C1.

What is the InChIKey of N-[6-fluoro-6-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-dihydropyridin-4-yl]acetamide?

The InChIKey is GCHOOIBXAPBHOM-APDXDRDNSA-N. The full InChI is InChI=1S/C20H20F7N7O3/c1-10(31-14-8-30-33-16(36)15(14)20(25,26)27)9-37-18(21)5-13(32-11(2)35)3-4-34(18)17-28-6-12(7-29-17)19(22,23)24/h3,6-8,10H,4-5,9H2,1-2H3,(H,32,35)(H2,31,33,36)/t10-,18?/m0/s1.

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

N-[6-fluoro-6-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-dihydropyridin-4-yl]acetamide has a molecular weight of 539.41 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-fluoro-6-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-dihydropyridin-4-yl]acetamide is sourced from PubChem (CID 170983008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).