[3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-piperidin-1-ylpyridazin-3-yl)methanone

C22H27FN6O2 — CID 155941347

About [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-piperidin-1-ylpyridazin-3-yl)methanone

[3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-piperidin-1-ylpyridazin-3-yl)methanone (PubChem CID 155941347) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-piperidin-1-ylpyridazin-3-yl)methanone.

Molecular Properties

• Compound Name: [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-piperidin-1-ylpyridazin-3-yl)methanone
• PubChem CID: 155941347
• Molecular Formula: C22H27FN6O2
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.22
• IUPAC Name: [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-piperidin-1-ylpyridazin-3-yl)methanone
• SMILES: O=C(c1ccc(N2CCCCC2)nn1)N1CC2CCCC2(COc2ncc(F)cn2)C1
• InChI: InChI=1S/C22H27FN6O2/c23-17-11-24-21(25-12-17)31-15-22-8-4-5-16(22)13-29(14-22)20(30)18-6-7-19(27-26-18)28-9-2-1-3-10-28/h6-7,11-12,16H,1-5,8-10,13-15H2
• InChIKey: OLJXJDHMBXVBOP-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 84.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-piperidin-1-ylpyridazin-3-yl)methanone?

The IUPAC name of [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-piperidin-1-ylpyridazin-3-yl)methanone (CID 155941347) is [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-piperidin-1-ylpyridazin-3-yl)methanone.

What is the SMILES notation for [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-piperidin-1-ylpyridazin-3-yl)methanone?

The canonical SMILES for [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-piperidin-1-ylpyridazin-3-yl)methanone is O=C(c1ccc(N2CCCCC2)nn1)N1CC2CCCC2(COc2ncc(F)cn2)C1.

What is the InChIKey of [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-piperidin-1-ylpyridazin-3-yl)methanone?

The InChIKey is OLJXJDHMBXVBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c23-17-11-24-21(25-12-17)31-15-22-8-4-5-16(22)13-29(14-22)20(30)18-6-7-19(27-26-18)28-9-2-1-3-10-28/h6-7,11-12,16H,1-5,8-10,13-15H2.

What are the key properties of [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-piperidin-1-ylpyridazin-3-yl)methanone?

[3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-piperidin-1-ylpyridazin-3-yl)methanone has a molecular weight of 426.50 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-piperidin-1-ylpyridazin-3-yl)methanone is sourced from PubChem (CID 155941347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).