4-[1-[2-methyl-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C23H24F6N8O2 — CID 175390409

About 4-[1-[2-methyl-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[1-[2-methyl-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 175390409) has the molecular formula C23H24F6N8O2 and a molecular weight of 558.49 g/mol. Its IUPAC name is 4-[1-[2-methyl-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[1-[2-methyl-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 175390409
• Molecular Formula: C23H24F6N8O2
• Molecular Weight: 558.49 g/mol
• Exact Mass: 558.19
• IUPAC Name: 4-[1-[2-methyl-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: Cc1cc(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)cn1CC(C)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C23H24F6N8O2/c1-13(33-17-10-32-34-19(38)18(17)23(27,28)29)11-37-12-15(7-14(37)2)20(39)35-3-5-36(6-4-35)21-30-8-16(9-31-21)22(24,25)26/h7-10,12-13H,3-6,11H2,1-2H3,(H2,33,34,38)
• InChIKey: OPJWGWUTTBCTEV-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 112.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.49
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-methyl-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[1-[2-methyl-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 175390409) is 4-[1-[2-methyl-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[1-[2-methyl-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[1-[2-methyl-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is Cc1cc(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)cn1CC(C)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-[1-[2-methyl-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is OPJWGWUTTBCTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N8O2/c1-13(33-17-10-32-34-19(38)18(17)23(27,28)29)11-37-12-15(7-14(37)2)20(39)35-3-5-36(6-4-35)21-30-8-16(9-31-21)22(24,25)26/h7-10,12-13H,3-6,11H2,1-2H3,(H2,33,34,38).

What are the key properties of 4-[1-[2-methyl-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[1-[2-methyl-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 558.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-methyl-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 175390409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).