4-[(2S)-2-[(1S,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]cyclopentyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C25H27F6N7O3 — CID 175094436

About 4-[(2S)-2-[(1S,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]cyclopentyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[(2S)-2-[(1S,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]cyclopentyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 175094436) has the molecular formula C25H27F6N7O3 and a molecular weight of 587.53 g/mol. Its IUPAC name is 4-[(2S)-2-[(1S,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]cyclopentyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[(2S)-2-[(1S,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]cyclopentyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 175094436
• Molecular Formula: C25H27F6N7O3
• Molecular Weight: 587.53 g/mol
• Exact Mass: 587.21
• IUPAC Name: 4-[(2S)-2-[(1S,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]cyclopentyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: O=C1[C@H](CC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)CC[C@H]1[C@@H]1CCCN1c1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C25H27F6N7O3/c26-24(27,28)15-11-32-23(33-12-15)37-8-6-36(7-9-37)19(39)10-14-3-4-16(21(14)40)17-2-1-5-38(17)18-13-34-35-22(41)20(18)25(29,30)31/h11-14,16-17H,1-10H2,(H,35,41)/t14-,16-,17-/m0/s1
• InChIKey: WGPSRVNFENACGS-XIRDDKMYSA-N
• XLogP: 2.90
• TPSA: 115.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.53
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(2S)-2-[(1S,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]cyclopentyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 175094436) is 4-[(2S)-2-[(1S,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]cyclopentyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

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

The canonical SMILES for 4-[(2S)-2-[(1S,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]cyclopentyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C1[C@H](CC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)CC[C@H]1[C@@H]1CCCN1c1cn[nH]c(=O)c1C(F)(F)F.

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

The InChIKey is WGPSRVNFENACGS-XIRDDKMYSA-N. The full InChI is InChI=1S/C25H27F6N7O3/c26-24(27,28)15-11-32-23(33-12-15)37-8-6-36(7-9-37)19(39)10-14-3-4-16(21(14)40)17-2-1-5-38(17)18-13-34-35-22(41)20(18)25(29,30)31/h11-14,16-17H,1-10H2,(H,35,41)/t14-,16-,17-/m0/s1.

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

4-[(2S)-2-[(1S,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]cyclopentyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 587.53 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[(1S,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]cyclopentyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 175094436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).