4-[1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C22H23F6N9O3 — CID 175531234

About 4-[1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 175531234) has the molecular formula C22H23F6N9O3 and a molecular weight of 575.47 g/mol. Its IUPAC name is 4-[1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 175531234
• Molecular Formula: C22H23F6N9O3
• Molecular Weight: 575.47 g/mol
• Exact Mass: 575.18
• IUPAC Name: 4-[1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: CC(Cn1ccn(CC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C22H23F6N9O3/c1-13(32-15-10-31-33-18(39)17(15)22(26,27)28)11-36-6-7-37(20(36)40)12-16(38)34-2-4-35(5-3-34)19-29-8-14(9-30-19)21(23,24)25/h6-10,13H,2-5,11-12H2,1H3,(H2,32,33,39)
• InChIKey: IFPPYKURFGDTHD-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 134.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.47
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 175531234) is 4-[1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(Cn1ccn(CC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-[1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is IFPPYKURFGDTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N9O3/c1-13(32-15-10-31-33-18(39)17(15)22(26,27)28)11-36-6-7-37(20(36)40)12-16(38)34-2-4-35(5-3-34)19-29-8-14(9-30-19)21(23,24)25/h6-10,13H,2-5,11-12H2,1H3,(H2,32,33,39).

What are the key properties of 4-[1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 575.47 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 175531234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).