2-[(3S,4S)-3-fluoro-4-[[6-[1-[(2S)-1-methyl-4-[(6-propan-2-yl-3-pyridinyl)methyl]piperazin-2-yl]propan-2-yl]-3-pyridinyl]oxy]piperidin-1-yl]ethanol

C29H44FN5O2 — CID 134555190

IUPAC2-[(3S,4S)-3-fluoro-4-[[6-[1-[(2S)-1-methyl-4-[(6-propan-2-yl-3-pyridinyl)methyl]piperazin-2-yl]propan-2-yl]-3-pyridinyl]oxy]piperidin-1-yl]ethanol
SMILESCC(C)c1ccc(CN2CCN(C)[C@@H](CC(C)c3ccc(O[C@H]4CCN(CCO)C[C@@H]4F)cn3)C2)cn1
InChIInChI=1S/C29H44FN5O2/c1-21(2)27-7-5-23(16-31-27)18-35-12-11-33(4)24(19-35)15-22(3)28-8-6-25(17-32-28)37-29-9-10-34(13-14-36)20-26(29)30/h5-8,16-17,21-22,24,26,29,36H,9-15,18-20H2,1-4H3/t22?,24-,26-,29-/m0/s1
InChIKeyAQLNIDOXLNNLSV-GPUHUGHBSA-N
MW513.70 g/mol
LogP3.69
Rot. Bonds10

About 2-[(3S,4S)-3-fluoro-4-[[6-[1-[(2S)-1-methyl-4-[(6-propan-2-yl-3-pyridinyl)methyl]piperazin-2-yl]propan-2-yl]-3-pyridinyl]oxy]piperidin-1-yl]ethanol

2-[(3S,4S)-3-fluoro-4-[[6-[1-[(2S)-1-methyl-4-[(6-propan-2-yl-3-pyridinyl)methyl]piperazin-2-yl]propan-2-yl]-3-pyridinyl]oxy]piperidin-1-yl]ethanol (PubChem CID 134555190) has the molecular formula C29H44FN5O2 and a molecular weight of 513.70 g/mol. Its IUPAC name is 2-[(3S,4S)-3-fluoro-4-[[6-[1-[(2S)-1-methyl-4-[(6-propan-2-yl-3-pyridinyl)methyl]piperazin-2-yl]propan-2-yl]-3-pyridinyl]oxy]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(3S,4S)-3-fluoro-4-[[6-[1-[(2S)-1-methyl-4-[(6-propan-2-yl-3-pyridinyl)methyl]piperazin-2-yl]propan-2-yl]-3-pyridinyl]oxy]piperidin-1-yl]ethanol
PubChem CID134555190
Molecular FormulaC29H44FN5O2
Molecular Weight513.70 g/mol
Exact Mass513.35
IUPAC Name2-[(3S,4S)-3-fluoro-4-[[6-[1-[(2S)-1-methyl-4-[(6-propan-2-yl-3-pyridinyl)methyl]piperazin-2-yl]propan-2-yl]-3-pyridinyl]oxy]piperidin-1-yl]ethanol
SMILESCC(C)c1ccc(CN2CCN(C)[C@@H](CC(C)c3ccc(O[C@H]4CCN(CCO)C[C@@H]4F)cn3)C2)cn1
InChIInChI=1S/C29H44FN5O2/c1-21(2)27-7-5-23(16-31-27)18-35-12-11-33(4)24(19-35)15-22(3)28-8-6-25(17-32-28)37-29-9-10-34(13-14-36)20-26(29)30/h5-8,16-17,21-22,24,26,29,36H,9-15,18-20H2,1-4H3/t22?,24-,26-,29-/m0/s1
InChIKeyAQLNIDOXLNNLSV-GPUHUGHBSA-N
XLogP3.69
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,4S)-3-fluoro-4-[[6-[1-[(2S)-1-methyl-4-[(6-propan-2-yl-3-pyridinyl)methyl]piperazin-2-yl]propan-2-yl]-3-pyridinyl]oxy]piperidin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-fluoro-4-[[6-[1-[(2S)-1-methyl-4-[(6-propan-2-yl-3-pyridinyl)methyl]piperazin-2-yl]propan-2-yl]-3-pyridinyl]oxy]piperidin-1-yl]ethanol?
The IUPAC name of 2-[(3S,4S)-3-fluoro-4-[[6-[1-[(2S)-1-methyl-4-[(6-propan-2-yl-3-pyridinyl)methyl]piperazin-2-yl]propan-2-yl]-3-pyridinyl]oxy]piperidin-1-yl]ethanol (CID 134555190) is 2-[(3S,4S)-3-fluoro-4-[[6-[1-[(2S)-1-methyl-4-[(6-propan-2-yl-3-pyridinyl)methyl]piperazin-2-yl]propan-2-yl]-3-pyridinyl]oxy]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[(3S,4S)-3-fluoro-4-[[6-[1-[(2S)-1-methyl-4-[(6-propan-2-yl-3-pyridinyl)methyl]piperazin-2-yl]propan-2-yl]-3-pyridinyl]oxy]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[(3S,4S)-3-fluoro-4-[[6-[1-[(2S)-1-methyl-4-[(6-propan-2-yl-3-pyridinyl)methyl]piperazin-2-yl]propan-2-yl]-3-pyridinyl]oxy]piperidin-1-yl]ethanol is CC(C)c1ccc(CN2CCN(C)[C@@H](CC(C)c3ccc(O[C@H]4CCN(CCO)C[C@@H]4F)cn3)C2)cn1.
What is the InChIKey of 2-[(3S,4S)-3-fluoro-4-[[6-[1-[(2S)-1-methyl-4-[(6-propan-2-yl-3-pyridinyl)methyl]piperazin-2-yl]propan-2-yl]-3-pyridinyl]oxy]piperidin-1-yl]ethanol?
The InChIKey is AQLNIDOXLNNLSV-GPUHUGHBSA-N. The full InChI is InChI=1S/C29H44FN5O2/c1-21(2)27-7-5-23(16-31-27)18-35-12-11-33(4)24(19-35)15-22(3)28-8-6-25(17-32-28)37-29-9-10-34(13-14-36)20-26(29)30/h5-8,16-17,21-22,24,26,29,36H,9-15,18-20H2,1-4H3/t22?,24-,26-,29-/m0/s1.
What are the key properties of 2-[(3S,4S)-3-fluoro-4-[[6-[1-[(2S)-1-methyl-4-[(6-propan-2-yl-3-pyridinyl)methyl]piperazin-2-yl]propan-2-yl]-3-pyridinyl]oxy]piperidin-1-yl]ethanol?
2-[(3S,4S)-3-fluoro-4-[[6-[1-[(2S)-1-methyl-4-[(6-propan-2-yl-3-pyridinyl)methyl]piperazin-2-yl]propan-2-yl]-3-pyridinyl]oxy]piperidin-1-yl]ethanol has a molecular weight of 513.70 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-fluoro-4-[[6-[1-[(2S)-1-methyl-4-[(6-propan-2-yl-3-pyridinyl)methyl]piperazin-2-yl]propan-2-yl]-3-pyridinyl]oxy]piperidin-1-yl]ethanol is sourced from PubChem (CID 134555190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).