2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one

C20H24ClFN4O2 — CID 128966232

About 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one

2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one (PubChem CID 128966232) has the molecular formula C20H24ClFN4O2 and a molecular weight of 406.89 g/mol. Its IUPAC name is 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one
• PubChem CID: 128966232
• Molecular Formula: C20H24ClFN4O2
• Molecular Weight: 406.89 g/mol
• Exact Mass: 406.16
• IUPAC Name: 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one
• SMILES: O=c1cc(N2CC[C@H](O)C2)cnn1C1CCCN(Cc2cc(F)ccc2Cl)C1
• InChI: InChI=1S/C20H24ClFN4O2/c21-19-4-3-15(22)8-14(19)11-24-6-1-2-16(12-24)26-20(28)9-17(10-23-26)25-7-5-18(27)13-25/h3-4,8-10,16,18,27H,1-2,5-7,11-13H2/t16?,18-/m0/s1
• InChIKey: ZWTIGJLVTXICSK-DAFXYXGESA-N
• XLogP: 2.44
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.89
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one?

The IUPAC name of 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one (CID 128966232) is 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one.

What is the SMILES notation for 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one?

The canonical SMILES for 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one is O=c1cc(N2CC[C@H](O)C2)cnn1C1CCCN(Cc2cc(F)ccc2Cl)C1.

What is the InChIKey of 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one?

The InChIKey is ZWTIGJLVTXICSK-DAFXYXGESA-N. The full InChI is InChI=1S/C20H24ClFN4O2/c21-19-4-3-15(22)8-14(19)11-24-6-1-2-16(12-24)26-20(28)9-17(10-23-26)25-7-5-18(27)13-25/h3-4,8-10,16,18,27H,1-2,5-7,11-13H2/t16?,18-/m0/s1.

What are the key properties of 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one?

2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one has a molecular weight of 406.89 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 128966232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).