3-[(2R,4R)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-4-pyrrolidin-1-ylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C25H30F6N8O2 — CID 167228938

About 3-[(2R,4R)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-4-pyrrolidin-1-ylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[(2R,4R)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-4-pyrrolidin-1-ylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 167228938) has the molecular formula C25H30F6N8O2 and a molecular weight of 588.56 g/mol. Its IUPAC name is 3-[(2R,4R)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-4-pyrrolidin-1-ylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[(2R,4R)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-4-pyrrolidin-1-ylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 167228938
• Molecular Formula: C25H30F6N8O2
• Molecular Weight: 588.56 g/mol
• Exact Mass: 588.24
• IUPAC Name: 3-[(2R,4R)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-4-pyrrolidin-1-ylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: O=C(CC[C@@H]1C[C@@H](N2CCCC2)CN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C25H30F6N8O2/c26-24(27,28)16-13-32-23(33-14-16)38-9-7-37(8-10-38)21(40)4-3-17-11-18(36-5-1-2-6-36)15-39(17)20-12-19(25(29,30)31)22(41)35-34-20/h12-14,17-18H,1-11,15H2,(H,35,41)/t17-,18-/m1/s1
• InChIKey: HICODDHJHKXOBW-QZTJIDSGSA-N
• XLogP: 2.77
• TPSA: 101.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.56
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-4-pyrrolidin-1-ylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 3-[(2R,4R)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-4-pyrrolidin-1-ylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 167228938) is 3-[(2R,4R)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-4-pyrrolidin-1-ylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 3-[(2R,4R)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-4-pyrrolidin-1-ylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 3-[(2R,4R)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-4-pyrrolidin-1-ylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(CC[C@@H]1C[C@@H](N2CCCC2)CN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 3-[(2R,4R)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-4-pyrrolidin-1-ylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is HICODDHJHKXOBW-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H30F6N8O2/c26-24(27,28)16-13-32-23(33-14-16)38-9-7-37(8-10-38)21(40)4-3-17-11-18(36-5-1-2-6-36)15-39(17)20-12-19(25(29,30)31)22(41)35-34-20/h12-14,17-18H,1-11,15H2,(H,35,41)/t17-,18-/m1/s1.

What are the key properties of 3-[(2R,4R)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-4-pyrrolidin-1-ylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

3-[(2R,4R)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-4-pyrrolidin-1-ylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 588.56 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4R)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-4-pyrrolidin-1-ylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 167228938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).