2-[4-[3-[(1R,5S)-3-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]propoxy]-2-fluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone

C31H42ClFN4O7 — CID 164962339

About 2-[4-[3-[(1R,5S)-3-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]propoxy]-2-fluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone

2-[4-[3-[(1R,5S)-3-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]propoxy]-2-fluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone (PubChem CID 164962339) has the molecular formula C31H42ClFN4O7 and a molecular weight of 637.15 g/mol. Its IUPAC name is 2-[4-[3-[(1R,5S)-3-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]propoxy]-2-fluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[(1R,5S)-3-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]propoxy]-2-fluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
• PubChem CID: 164962339
• Molecular Formula: C31H42ClFN4O7
• Molecular Weight: 637.15 g/mol
• Exact Mass: 636.27
• IUPAC Name: 2-[4-[3-[(1R,5S)-3-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]propoxy]-2-fluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
• SMILES: O=C(Cc1ccc(OCCCC2[C@H]3CN(c4ncc(Cl)cn4)C[C@@H]23)cc1F)N1CC(CCC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1
• InChI: InChI=1S/C31H42ClFN4O7/c32-20-11-34-31(35-12-20)37-15-23-22(24(23)16-37)4-2-8-44-21-7-6-19(25(33)10-21)9-28(41)36-13-18(14-36)3-1-5-26(39)29(42)30(43)27(40)17-38/h6-7,10-12,18,22-24,26-27,29-30,38-40,42-43H,1-5,8-9,13-17H2/t22?,23-,24+,26-,27+,29+,30+/m0/s1
• InChIKey: BZXCLJFSSSJLAY-ZAFBJFIFSA-N
• XLogP: 1.42
• TPSA: 159.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.15
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[(1R,5S)-3-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]propoxy]-2-fluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone?

The IUPAC name of 2-[4-[3-[(1R,5S)-3-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]propoxy]-2-fluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone (CID 164962339) is 2-[4-[3-[(1R,5S)-3-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]propoxy]-2-fluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[3-[(1R,5S)-3-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]propoxy]-2-fluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone?

The canonical SMILES for 2-[4-[3-[(1R,5S)-3-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]propoxy]-2-fluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone is O=C(Cc1ccc(OCCCC2[C@H]3CN(c4ncc(Cl)cn4)C[C@@H]23)cc1F)N1CC(CCC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1.

What is the InChIKey of 2-[4-[3-[(1R,5S)-3-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]propoxy]-2-fluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone?

The InChIKey is BZXCLJFSSSJLAY-ZAFBJFIFSA-N. The full InChI is InChI=1S/C31H42ClFN4O7/c32-20-11-34-31(35-12-20)37-15-23-22(24(23)16-37)4-2-8-44-21-7-6-19(25(33)10-21)9-28(41)36-13-18(14-36)3-1-5-26(39)29(42)30(43)27(40)17-38/h6-7,10-12,18,22-24,26-27,29-30,38-40,42-43H,1-5,8-9,13-17H2/t22?,23-,24+,26-,27+,29+,30+/m0/s1.

What are the key properties of 2-[4-[3-[(1R,5S)-3-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]propoxy]-2-fluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone?

2-[4-[3-[(1R,5S)-3-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]propoxy]-2-fluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone has a molecular weight of 637.15 g/mol, XLogP of 1.42, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(1R,5S)-3-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]propoxy]-2-fluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 164962339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).