2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,3R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone

C32H45ClFN5O7 — CID 165404339

About 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,3R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone

2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,3R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone (PubChem CID 165404339) has the molecular formula C32H45ClFN5O7 and a molecular weight of 666.19 g/mol. Its IUPAC name is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,3R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,3R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone
• PubChem CID: 165404339
• Molecular Formula: C32H45ClFN5O7
• Molecular Weight: 666.19 g/mol
• Exact Mass: 665.30
• IUPAC Name: 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,3R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone
• SMILES: O=C(Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCC2(CN(C[C@H](O)[C@@H](O)C(O)[C@H](O)CO)C2)C1
• InChI: InChI=1S/C32H45ClFN5O7/c33-23-14-35-31(36-15-23)38-8-5-21(6-9-38)2-1-11-46-24-4-3-22(25(34)13-24)12-28(43)39-10-7-32(20-39)18-37(19-32)16-26(41)29(44)30(45)27(42)17-40/h3-4,13-15,21,26-27,29-30,40-42,44-45H,1-2,5-12,16-20H2/t26-,27+,29+,30?/m0/s1
• InChIKey: LWVCXXUOVQNICE-MPWLSHLUSA-N
• XLogP: 0.86
• TPSA: 162.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.19
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,3R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone?

The IUPAC name of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,3R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone (CID 165404339) is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,3R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone.

What is the SMILES notation for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,3R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone?

The canonical SMILES for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,3R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone is O=C(Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCC2(CN(C[C@H](O)[C@@H](O)C(O)[C@H](O)CO)C2)C1.

What is the InChIKey of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,3R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone?

The InChIKey is LWVCXXUOVQNICE-MPWLSHLUSA-N. The full InChI is InChI=1S/C32H45ClFN5O7/c33-23-14-35-31(36-15-23)38-8-5-21(6-9-38)2-1-11-46-24-4-3-22(25(34)13-24)12-28(43)39-10-7-32(20-39)18-37(19-32)16-26(41)29(44)30(45)27(42)17-40/h3-4,13-15,21,26-27,29-30,40-42,44-45H,1-2,5-12,16-20H2/t26-,27+,29+,30?/m0/s1.

What are the key properties of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,3R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone?

2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,3R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone has a molecular weight of 666.19 g/mol, XLogP of 0.86, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,3R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,7-diazaspiro[3.4]octan-7-yl]ethanone is sourced from PubChem (CID 165404339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).