ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C36H51FN4O6 — CID 123712807

About ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 123712807) has the molecular formula C36H51FN4O6 and a molecular weight of 654.82 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 123712807
• Molecular Formula: C36H51FN4O6
• Molecular Weight: 654.82 g/mol
• Exact Mass: 654.38
• IUPAC Name: ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc(C=CCc3ccc(F)cc3O)nn2c1N1CCC(C)(OCCCC[C@@H](C)O)CC1
• InChI: InChI=1S/C36H51FN4O6/c1-8-45-34(44)32(47-35(4,5)6)31-25(3)38-30-23-28(14-11-13-26-15-16-27(37)22-29(26)43)39-41(30)33(31)40-19-17-36(7,18-20-40)46-21-10-9-12-24(2)42/h11,14-16,22-24,32,42-43H,8-10,12-13,17-21H2,1-7H3/t24-,32+/m1/s1
• InChIKey: FVQUNZGSSQONER-QNLPTKCRSA-N
• XLogP: 6.48
• TPSA: 118.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.82
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
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 ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 123712807) is ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc(C=CCc3ccc(F)cc3O)nn2c1N1CCC(C)(OCCCC[C@@H](C)O)CC1.

What is the InChIKey of ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is FVQUNZGSSQONER-QNLPTKCRSA-N. The full InChI is InChI=1S/C36H51FN4O6/c1-8-45-34(44)32(47-35(4,5)6)31-25(3)38-30-23-28(14-11-13-26-15-16-27(37)22-29(26)43)39-41(30)33(31)40-19-17-36(7,18-20-40)46-21-10-9-12-24(2)42/h11,14-16,22-24,32,42-43H,8-10,12-13,17-21H2,1-7H3/t24-,32+/m1/s1.

What are the key properties of ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 654.82 g/mol, XLogP of 6.48, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 123712807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).