1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone

C32H47F2N5O4 — CID 167070461

IUPAC1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone
SMILESCCc1cnc(N2CCC(CCCOc3cc(F)c(CC(=O)N4CC(CNCCCC[C@H](O)CO)C4)c(F)c3)CC2)nc1
InChIInChI=1S/C32H47F2N5O4/c1-2-23-18-36-32(37-19-23)38-11-8-24(9-12-38)6-5-13-43-27-14-29(33)28(30(34)15-27)16-31(42)39-20-25(21-39)17-35-10-4-3-7-26(41)22-40/h14-15,18-19,24-26,35,40-41H,2-13,16-17,20-22H2,1H3/t26-/m0/s1
InChIKeyDXLWUXAAEXTKHV-SANMLTNESA-N
MW603.76 g/mol
LogP3.51
Rot. Bonds17

About 1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone

1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone (PubChem CID 167070461) has the molecular formula C32H47F2N5O4 and a molecular weight of 603.76 g/mol. Its IUPAC name is 1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone
PubChem CID167070461
Molecular FormulaC32H47F2N5O4
Molecular Weight603.76 g/mol
Exact Mass603.36
IUPAC Name1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone
SMILESCCc1cnc(N2CCC(CCCOc3cc(F)c(CC(=O)N4CC(CNCCCC[C@H](O)CO)C4)c(F)c3)CC2)nc1
InChIInChI=1S/C32H47F2N5O4/c1-2-23-18-36-32(37-19-23)38-11-8-24(9-12-38)6-5-13-43-27-14-29(33)28(30(34)15-27)16-31(42)39-20-25(21-39)17-35-10-4-3-7-26(41)22-40/h14-15,18-19,24-26,35,40-41H,2-13,16-17,20-22H2,1H3/t26-/m0/s1
InChIKeyDXLWUXAAEXTKHV-SANMLTNESA-N
XLogP3.51
TPSA111.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.76
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone?
The IUPAC name of 1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone (CID 167070461) is 1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone.
What is the SMILES notation for 1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone?
The canonical SMILES for 1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone is CCc1cnc(N2CCC(CCCOc3cc(F)c(CC(=O)N4CC(CNCCCC[C@H](O)CO)C4)c(F)c3)CC2)nc1.
What is the InChIKey of 1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone?
The InChIKey is DXLWUXAAEXTKHV-SANMLTNESA-N. The full InChI is InChI=1S/C32H47F2N5O4/c1-2-23-18-36-32(37-19-23)38-11-8-24(9-12-38)6-5-13-43-27-14-29(33)28(30(34)15-27)16-31(42)39-20-25(21-39)17-35-10-4-3-7-26(41)22-40/h14-15,18-19,24-26,35,40-41H,2-13,16-17,20-22H2,1H3/t26-/m0/s1.
What are the key properties of 1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone?
1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone has a molecular weight of 603.76 g/mol, XLogP of 3.51, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone is sourced from PubChem (CID 167070461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).