2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone

C30H41ClFN5O6 — CID 171744227

About 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone

2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone (PubChem CID 171744227) has the molecular formula C30H41ClFN5O6 and a molecular weight of 622.14 g/mol. Its IUPAC name is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
• PubChem CID: 171744227
• Molecular Formula: C30H41ClFN5O6
• Molecular Weight: 622.14 g/mol
• Exact Mass: 621.27
• IUPAC Name: 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
• SMILES: O=C(Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CC2CC(C1)N2C[C@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C30H41ClFN5O6/c31-21-13-33-30(34-14-21)35-7-5-19(6-8-35)2-1-9-43-24-4-3-20(25(32)12-24)10-28(41)36-15-22-11-23(16-36)37(22)17-26(39)29(42)27(40)18-38/h3-4,12-14,19,22-23,26-27,29,38-40,42H,1-2,5-11,15-18H2/t22?,23?,26-,27+,29-/m0/s1
• InChIKey: GVUPGSBVTDQGIM-DYHOCRNXSA-N
• XLogP: 1.25
• TPSA: 142.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.14
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	4
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-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?

The IUPAC name of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone (CID 171744227) is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone.

What is the SMILES notation for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?

The canonical SMILES for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone is O=C(Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CC2CC(C1)N2C[C@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?

The InChIKey is GVUPGSBVTDQGIM-DYHOCRNXSA-N. The full InChI is InChI=1S/C30H41ClFN5O6/c31-21-13-33-30(34-14-21)35-7-5-19(6-8-35)2-1-9-43-24-4-3-20(25(32)12-24)10-28(41)36-15-22-11-23(16-36)37(22)17-26(39)29(42)27(40)18-38/h3-4,12-14,19,22-23,26-27,29,38-40,42H,1-2,5-11,15-18H2/t22?,23?,26-,27+,29-/m0/s1.

What are the key properties of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?

2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone has a molecular weight of 622.14 g/mol, XLogP of 1.25, 13 rotatable bonds, 4 hydrogen bond donors, and 10 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-[6-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone is sourced from PubChem (CID 171744227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).