ethyl (2S)-2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]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

C41H51FN4O5 — CID 86710820

IUPACethyl (2S)-2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]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[C@@H](C)CC=C)c4)nn23)CC1
InChIInChI=1S/C41H51FN4O5/c1-10-14-27(4)50-34-25-31(42)17-18-32(34)29-15-13-16-30(24-29)33-26-35-43-28(5)36(37(39(47)48-12-3)51-40(6,7)8)38(46(35)44-33)45-21-19-41(9,20-22-45)49-23-11-2/h10-11,13,15-18,24-27,37H,1-2,12,14,19-23H2,3-9H3/t27-,37-/m0/s1
InChIKeySWVOZBCJKUIZAK-ZSQPVGNWSA-N
MW698.88 g/mol
LogP8.84
Rot. Bonds14

About ethyl (2S)-2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]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-[(2S)-pent-4-en-2-yl]oxyphenyl]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 86710820) has the molecular formula C41H51FN4O5 and a molecular weight of 698.88 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]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-[(2S)-pent-4-en-2-yl]oxyphenyl]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 CID86710820
Molecular FormulaC41H51FN4O5
Molecular Weight698.88 g/mol
Exact Mass698.38
IUPAC Nameethyl (2S)-2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]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[C@@H](C)CC=C)c4)nn23)CC1
InChIInChI=1S/C41H51FN4O5/c1-10-14-27(4)50-34-25-31(42)17-18-32(34)29-15-13-16-30(24-29)33-26-35-43-28(5)36(37(39(47)48-12-3)51-40(6,7)8)38(46(35)44-33)45-21-19-41(9,20-22-45)49-23-11-2/h10-11,13,15-18,24-27,37H,1-2,12,14,19-23H2,3-9H3/t27-,37-/m0/s1
InChIKeySWVOZBCJKUIZAK-ZSQPVGNWSA-N
XLogP8.84
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.88
LogP ≤ 58.84
H-Bond Donors ≤ 50
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-[(2S)-pent-4-en-2-yl]oxyphenyl]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-[(2S)-pent-4-en-2-yl]oxyphenyl]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-[(2S)-pent-4-en-2-yl]oxyphenyl]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 86710820) is ethyl (2S)-2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]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-[(2S)-pent-4-en-2-yl]oxyphenyl]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-[(2S)-pent-4-en-2-yl]oxyphenyl]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[C@@H](C)CC=C)c4)nn23)CC1.
What is the InChIKey of ethyl (2S)-2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]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 SWVOZBCJKUIZAK-ZSQPVGNWSA-N. The full InChI is InChI=1S/C41H51FN4O5/c1-10-14-27(4)50-34-25-31(42)17-18-32(34)29-15-13-16-30(24-29)33-26-35-43-28(5)36(37(39(47)48-12-3)51-40(6,7)8)38(46(35)44-33)45-21-19-41(9,20-22-45)49-23-11-2/h10-11,13,15-18,24-27,37H,1-2,12,14,19-23H2,3-9H3/t27-,37-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]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-[(2S)-pent-4-en-2-yl]oxyphenyl]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 698.88 g/mol, XLogP of 8.84, 14 rotatable bonds, 0 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-[(2S)-pent-4-en-2-yl]oxyphenyl]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 86710820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).