(2S)-2-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]propoxy]-N-methyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1H-azete-2-carboxamide

C22H25BrF3N7O4 — CID 175912196

About (2S)-2-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]propoxy]-N-methyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1H-azete-2-carboxamide

(2S)-2-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]propoxy]-N-methyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1H-azete-2-carboxamide (PubChem CID 175912196) has the molecular formula C22H25BrF3N7O4 and a molecular weight of 588.39 g/mol. Its IUPAC name is (2S)-2-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]propoxy]-N-methyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1H-azete-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]propoxy]-N-methyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1H-azete-2-carboxamide
• PubChem CID: 175912196
• Molecular Formula: C22H25BrF3N7O4
• Molecular Weight: 588.39 g/mol
• Exact Mass: 587.11
• IUPAC Name: (2S)-2-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]propoxy]-N-methyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1H-azete-2-carboxamide
• SMILES: CC(CO[C@]1(C(=O)N(C)C2CCN(c3ncc(C(F)(F)F)cn3)CC2)C=CN1)Oc1cn[nH]c(=O)c1Br
• InChI: InChI=1S/C22H25BrF3N7O4/c1-13(37-16-11-30-31-18(34)17(16)23)12-36-21(5-6-29-21)19(35)32(2)15-3-7-33(8-4-15)20-27-9-14(10-28-20)22(24,25)26/h5-6,9-11,13,15,29H,3-4,7-8,12H2,1-2H3,(H,31,34)/t13?,21-/m0/s1
• InChIKey: PUEAVSCFUXDPIG-KCSFHACMSA-N
• XLogP: 2.07
• TPSA: 125.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.39
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]propoxy]-N-methyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1H-azete-2-carboxamide?

The IUPAC name of (2S)-2-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]propoxy]-N-methyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1H-azete-2-carboxamide (CID 175912196) is (2S)-2-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]propoxy]-N-methyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1H-azete-2-carboxamide.

What is the SMILES notation for (2S)-2-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]propoxy]-N-methyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1H-azete-2-carboxamide?

The canonical SMILES for (2S)-2-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]propoxy]-N-methyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1H-azete-2-carboxamide is CC(CO[C@]1(C(=O)N(C)C2CCN(c3ncc(C(F)(F)F)cn3)CC2)C=CN1)Oc1cn[nH]c(=O)c1Br.

What is the InChIKey of (2S)-2-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]propoxy]-N-methyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1H-azete-2-carboxamide?

The InChIKey is PUEAVSCFUXDPIG-KCSFHACMSA-N. The full InChI is InChI=1S/C22H25BrF3N7O4/c1-13(37-16-11-30-31-18(34)17(16)23)12-36-21(5-6-29-21)19(35)32(2)15-3-7-33(8-4-15)20-27-9-14(10-28-20)22(24,25)26/h5-6,9-11,13,15,29H,3-4,7-8,12H2,1-2H3,(H,31,34)/t13?,21-/m0/s1.

What are the key properties of (2S)-2-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]propoxy]-N-methyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1H-azete-2-carboxamide?

(2S)-2-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]propoxy]-N-methyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1H-azete-2-carboxamide has a molecular weight of 588.39 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]propoxy]-N-methyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1H-azete-2-carboxamide is sourced from PubChem (CID 175912196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).