2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C31H43ClFN5O7 — CID 171744242

IUPAC2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESO=C(Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1C[C@H]2C[C@@H]1CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C31H43ClFN5O7/c32-21-13-34-31(35-14-21)36-7-5-19(6-8-36)2-1-9-45-24-4-3-20(25(33)12-24)10-28(42)38-16-22-11-23(38)15-37(22)17-26(40)29(43)30(44)27(41)18-39/h3-4,12-14,19,22-23,26-27,29-30,39-41,43-44H,1-2,5-11,15-18H2/t22-,23-,26+,27-,29-,30-/m1/s1
InChIKeyPAAMYEPPHLSMPC-UKRWMHIGSA-N
MW652.16 g/mol
LogP0.61
Rot. Bonds14

About 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 171744242) has the molecular formula C31H43ClFN5O7 and a molecular weight of 652.16 g/mol. Its IUPAC name is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID171744242
Molecular FormulaC31H43ClFN5O7
Molecular Weight652.16 g/mol
Exact Mass651.28
IUPAC Name2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESO=C(Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1C[C@H]2C[C@@H]1CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C31H43ClFN5O7/c32-21-13-34-31(35-14-21)36-7-5-19(6-8-36)2-1-9-45-24-4-3-20(25(33)12-24)10-28(42)38-16-22-11-23(38)15-37(22)17-26(40)29(43)30(44)27(41)18-39/h3-4,12-14,19,22-23,26-27,29-30,39-41,43-44H,1-2,5-11,15-18H2/t22-,23-,26+,27-,29-,30-/m1/s1
InChIKeyPAAMYEPPHLSMPC-UKRWMHIGSA-N
XLogP0.61
TPSA162.95 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.16
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-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-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 171744242) is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is O=C(Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1C[C@H]2C[C@@H]1CN2C[C@H](O)[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-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is PAAMYEPPHLSMPC-UKRWMHIGSA-N. The full InChI is InChI=1S/C31H43ClFN5O7/c32-21-13-34-31(35-14-21)36-7-5-19(6-8-36)2-1-9-45-24-4-3-20(25(33)12-24)10-28(42)38-16-22-11-23(38)15-37(22)17-26(40)29(43)30(44)27(41)18-39/h3-4,12-14,19,22-23,26-27,29-30,39-41,43-44H,1-2,5-11,15-18H2/t22-,23-,26+,27-,29-,30-/m1/s1.
What are the key properties of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 652.16 g/mol, XLogP of 0.61, 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-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 171744242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).