ethyl (2S)-2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-6-fluoro-4-methylphenyl]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

C41H49FN4O5 — CID 118334333

IUPACethyl (2S)-2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-6-fluoro-4-methylphenyl]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#C[C@H](C)Oc1cc(C)cc(F)c1-c1cccc(-c2cc3nc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(N4CCC(C)(OCC=C)CC4)n3n2)c1
InChIInChI=1S/C41H49FN4O5/c1-11-21-49-41(10)17-19-45(20-18-41)38-35(37(39(47)48-13-3)51-40(7,8)9)28(6)43-34-25-32(44-46(34)38)29-15-14-16-30(24-29)36-31(42)22-26(4)23-33(36)50-27(5)12-2/h2,11,14-16,22-25,27,37H,1,13,17-21H2,3-10H3/t27-,37-/m0/s1
InChIKeyLVDGYLCLLUCXOK-ZSQPVGNWSA-N
MW696.86 g/mol
LogP8.20
Rot. Bonds12

About ethyl (2S)-2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-6-fluoro-4-methylphenyl]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-[2-[(2S)-but-3-yn-2-yl]oxy-6-fluoro-4-methylphenyl]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 118334333) has the molecular formula C41H49FN4O5 and a molecular weight of 696.86 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-6-fluoro-4-methylphenyl]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-[2-[(2S)-but-3-yn-2-yl]oxy-6-fluoro-4-methylphenyl]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 CID118334333
Molecular FormulaC41H49FN4O5
Molecular Weight696.86 g/mol
Exact Mass696.37
IUPAC Nameethyl (2S)-2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-6-fluoro-4-methylphenyl]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#C[C@H](C)Oc1cc(C)cc(F)c1-c1cccc(-c2cc3nc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(N4CCC(C)(OCC=C)CC4)n3n2)c1
InChIInChI=1S/C41H49FN4O5/c1-11-21-49-41(10)17-19-45(20-18-41)38-35(37(39(47)48-13-3)51-40(7,8)9)28(6)43-34-25-32(44-46(34)38)29-15-14-16-30(24-29)36-31(42)22-26(4)23-33(36)50-27(5)12-2/h2,11,14-16,22-25,27,37H,1,13,17-21H2,3-10H3/t27-,37-/m0/s1
InChIKeyLVDGYLCLLUCXOK-ZSQPVGNWSA-N
XLogP8.20
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.86
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-6-fluoro-4-methylphenyl]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-[2-[(2S)-but-3-yn-2-yl]oxy-6-fluoro-4-methylphenyl]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-[2-[(2S)-but-3-yn-2-yl]oxy-6-fluoro-4-methylphenyl]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 118334333) is ethyl (2S)-2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-6-fluoro-4-methylphenyl]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-[2-[(2S)-but-3-yn-2-yl]oxy-6-fluoro-4-methylphenyl]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-[2-[(2S)-but-3-yn-2-yl]oxy-6-fluoro-4-methylphenyl]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#C[C@H](C)Oc1cc(C)cc(F)c1-c1cccc(-c2cc3nc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(N4CCC(C)(OCC=C)CC4)n3n2)c1.
What is the InChIKey of ethyl (2S)-2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-6-fluoro-4-methylphenyl]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 LVDGYLCLLUCXOK-ZSQPVGNWSA-N. The full InChI is InChI=1S/C41H49FN4O5/c1-11-21-49-41(10)17-19-45(20-18-41)38-35(37(39(47)48-13-3)51-40(7,8)9)28(6)43-34-25-32(44-46(34)38)29-15-14-16-30(24-29)36-31(42)22-26(4)23-33(36)50-27(5)12-2/h2,11,14-16,22-25,27,37H,1,13,17-21H2,3-10H3/t27-,37-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-[3-[2-[(2S)-but-3-yn-2-yl]oxy-6-fluoro-4-methylphenyl]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-[2-[(2S)-but-3-yn-2-yl]oxy-6-fluoro-4-methylphenyl]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 696.86 g/mol, XLogP of 8.20, 12 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-[2-[(2S)-but-3-yn-2-yl]oxy-6-fluoro-4-methylphenyl]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 118334333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).