ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C36H43FN4O5 — CID 86710819

IUPACethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(-c4cccc(-c5ccc(F)cc5O)c4)nn23)CC1
InChIInChI=1S/C36H43FN4O5/c1-8-19-45-36(7)15-17-40(18-16-36)33-31(32(34(43)44-9-2)46-35(4,5)6)23(3)38-30-22-28(39-41(30)33)25-12-10-11-24(20-25)27-14-13-26(37)21-29(27)42/h8,10-14,20-22,32,42H,1,9,15-19H2,2-7H3/t32-/m0/s1
InChIKeyKOAODMOOMOPERO-YTTGMZPUSA-N
MW630.76 g/mol
LogP7.20
Rot. Bonds10

About ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86710819) has the molecular formula C36H43FN4O5 and a molecular weight of 630.76 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID86710819
Molecular FormulaC36H43FN4O5
Molecular Weight630.76 g/mol
Exact Mass630.32
IUPAC Nameethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(-c4cccc(-c5ccc(F)cc5O)c4)nn23)CC1
InChIInChI=1S/C36H43FN4O5/c1-8-19-45-36(7)15-17-40(18-16-36)33-31(32(34(43)44-9-2)46-35(4,5)6)23(3)38-30-22-28(39-41(30)33)25-12-10-11-24(20-25)27-14-13-26(37)21-29(27)42/h8,10-14,20-22,32,42H,1,9,15-19H2,2-7H3/t32-/m0/s1
InChIKeyKOAODMOOMOPERO-YTTGMZPUSA-N
XLogP7.20
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[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)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86710819) is ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[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)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[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)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OCC)c(C)nc3cc(-c4cccc(-c5ccc(F)cc5O)c4)nn23)CC1.
What is the InChIKey of ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is KOAODMOOMOPERO-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H43FN4O5/c1-8-19-45-36(7)15-17-40(18-16-36)33-31(32(34(43)44-9-2)46-35(4,5)6)23(3)38-30-22-28(39-41(30)33)25-12-10-11-24(20-25)27-14-13-26(37)21-29(27)42/h8,10-14,20-22,32,42H,1,9,15-19H2,2-7H3/t32-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 630.76 g/mol, XLogP of 7.20, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86710819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).