methyl (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

C35H41FN4O5 — CID 86710801

IUPACmethyl (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)OC)c(C)nc3cc(-c4cccc(-c5ccc(F)cc5O)c4)nn23)CC1
InChIInChI=1S/C35H41FN4O5/c1-8-18-44-35(6)14-16-39(17-15-35)32-30(31(33(42)43-7)45-34(3,4)5)22(2)37-29-21-27(38-40(29)32)24-11-9-10-23(19-24)26-13-12-25(36)20-28(26)41/h8-13,19-21,31,41H,1,14-18H2,2-7H3/t31-/m0/s1
InChIKeyXDCADFBGVBKALR-HKBQPEDESA-N
MW616.73 g/mol
LogP6.81
Rot. Bonds9

About methyl (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

methyl (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 86710801) has the molecular formula C35H41FN4O5 and a molecular weight of 616.73 g/mol. Its IUPAC name is methyl (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 Namemethyl (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 CID86710801
Molecular FormulaC35H41FN4O5
Molecular Weight616.73 g/mol
Exact Mass616.31
IUPAC Namemethyl (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)OC)c(C)nc3cc(-c4cccc(-c5ccc(F)cc5O)c4)nn23)CC1
InChIInChI=1S/C35H41FN4O5/c1-8-18-44-35(6)14-16-39(17-15-35)32-30(31(33(42)43-7)45-34(3,4)5)22(2)37-29-21-27(38-40(29)32)24-11-9-10-23(19-24)26-13-12-25(36)20-28(26)41/h8-13,19-21,31,41H,1,14-18H2,2-7H3/t31-/m0/s1
InChIKeyXDCADFBGVBKALR-HKBQPEDESA-N
XLogP6.81
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (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 methyl (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 86710801) is methyl (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 methyl (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 methyl (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)OC)c(C)nc3cc(-c4cccc(-c5ccc(F)cc5O)c4)nn23)CC1.
What is the InChIKey of methyl (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 XDCADFBGVBKALR-HKBQPEDESA-N. The full InChI is InChI=1S/C35H41FN4O5/c1-8-18-44-35(6)14-16-39(17-15-35)32-30(31(33(42)43-7)45-34(3,4)5)22(2)37-29-21-27(38-40(29)32)24-11-9-10-23(19-24)26-13-12-25(36)20-28(26)41/h8-13,19-21,31,41H,1,14-18H2,2-7H3/t31-/m0/s1.
What are the key properties of methyl (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?
methyl (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 616.73 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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 86710801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).