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

C22H26F3N7O2 — CID 171648289

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

5-cyclopropyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one (PubChem CID 171648289) has the molecular formula C22H26F3N7O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is 5-cyclopropyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one
• PubChem CID: 171648289
• Molecular Formula: C22H26F3N7O2
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.21
• IUPAC Name: 5-cyclopropyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one
• SMILES: O=C(CN1CCCC1c1cc(C2CC2)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C22H26F3N7O2/c23-22(24,25)15-11-26-21(27-12-15)31-8-6-30(7-9-31)19(33)13-32-5-1-2-18(32)17-10-16(14-3-4-14)20(34)29-28-17/h10-12,14,18H,1-9,13H2,(H,29,34)
• InChIKey: RFHXMDOYMGREQV-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 98.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-cyclopropyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one (CID 171648289) is 5-cyclopropyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one.

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

The canonical SMILES for 5-cyclopropyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one is O=C(CN1CCCC1c1cc(C2CC2)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.

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

The InChIKey is RFHXMDOYMGREQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O2/c23-22(24,25)15-11-26-21(27-12-15)31-8-6-30(7-9-31)19(33)13-32-5-1-2-18(32)17-10-16(14-3-4-14)20(34)29-28-17/h10-12,14,18H,1-9,13H2,(H,29,34).

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

5-cyclopropyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one has a molecular weight of 477.49 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-[1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 171648289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).