2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone

C31H43ClFN5O6 — CID 171744394

IUPAC2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
SMILESO=C(Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CC2CCC1CN2C[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C31H43ClFN5O6/c32-22-14-34-31(35-15-22)36-9-7-20(8-10-36)2-1-11-44-25-6-3-21(26(33)13-25)12-29(42)38-17-23-4-5-24(38)16-37(23)18-27(40)30(43)28(41)19-39/h3,6,13-15,20,23-24,27-28,30,39-41,43H,1-2,4-5,7-12,16-19H2/t23?,24?,27-,28+,30-/m0/s1
InChIKeyCSPDLLQPMLKLEN-NNHPAXFMSA-N
MW636.17 g/mol
LogP1.64
Rot. Bonds13

About 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone

2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone (PubChem CID 171744394) has the molecular formula C31H43ClFN5O6 and a molecular weight of 636.17 g/mol. Its IUPAC name is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
PubChem CID171744394
Molecular FormulaC31H43ClFN5O6
Molecular Weight636.17 g/mol
Exact Mass635.29
IUPAC Name2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
SMILESO=C(Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CC2CCC1CN2C[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C31H43ClFN5O6/c32-22-14-34-31(35-15-22)36-9-7-20(8-10-36)2-1-11-44-25-6-3-21(26(33)13-25)12-29(42)38-17-23-4-5-24(38)16-37(23)18-27(40)30(43)28(41)19-39/h3,6,13-15,20,23-24,27-28,30,39-41,43H,1-2,4-5,7-12,16-19H2/t23?,24?,27-,28+,30-/m0/s1
InChIKeyCSPDLLQPMLKLEN-NNHPAXFMSA-N
XLogP1.64
TPSA142.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.17
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
The IUPAC name of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone (CID 171744394) is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone.
What is the SMILES notation for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
The canonical SMILES for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone is O=C(Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CC2CCC1CN2C[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-[5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
The InChIKey is CSPDLLQPMLKLEN-NNHPAXFMSA-N. The full InChI is InChI=1S/C31H43ClFN5O6/c32-22-14-34-31(35-15-22)36-9-7-20(8-10-36)2-1-11-44-25-6-3-21(26(33)13-25)12-29(42)38-17-23-4-5-24(38)16-37(23)18-27(40)30(43)28(41)19-39/h3,6,13-15,20,23-24,27-28,30,39-41,43H,1-2,4-5,7-12,16-19H2/t23?,24?,27-,28+,30-/m0/s1.
What are the key properties of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone has a molecular weight of 636.17 g/mol, XLogP of 1.64, 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-[5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone is sourced from PubChem (CID 171744394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).