5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one

C21H21F6N9O2 — CID 175531236

About 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one

5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one (PubChem CID 175531236) has the molecular formula C21H21F6N9O2 and a molecular weight of 545.45 g/mol. Its IUPAC name is 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one
• PubChem CID: 175531236
• Molecular Formula: C21H21F6N9O2
• Molecular Weight: 545.45 g/mol
• Exact Mass: 545.17
• IUPAC Name: 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one
• SMILES: CC(COc1cc(N2CCN(c3ncc(C(F)(F)F)cn3)CC2)ncn1)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C21H21F6N9O2/c1-12(33-14-9-32-34-18(37)17(14)21(25,26)27)10-38-16-6-15(30-11-31-16)35-2-4-36(5-3-35)19-28-7-13(8-29-19)20(22,23)24/h6-9,11-12H,2-5,10H2,1H3,(H2,33,34,37)
• InChIKey: DVLGOILJHXHDLM-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 125.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.45
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one?

The IUPAC name of 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one (CID 175531236) is 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one.

What is the SMILES notation for 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one?

The canonical SMILES for 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one is CC(COc1cc(N2CCN(c3ncc(C(F)(F)F)cn3)CC2)ncn1)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one?

The InChIKey is DVLGOILJHXHDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N9O2/c1-12(33-14-9-32-34-18(37)17(14)21(25,26)27)10-38-16-6-15(30-11-31-16)35-2-4-36(5-3-35)19-28-7-13(8-29-19)20(22,23)24/h6-9,11-12H,2-5,10H2,1H3,(H2,33,34,37).

What are the key properties of 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one?

5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one has a molecular weight of 545.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 175531236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).