ethyl 2-[2-[[4-fluoro-2-(1,1,1-trifluoropent-4-en-2-yloxy)phenyl]methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate

C33H40F4N4O5 — CID 144908109

IUPACethyl 2-[2-[[4-fluoro-2-(1,1,1-trifluoropent-4-en-2-yloxy)phenyl]methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESC=CCOC1(C)CCN(c2c(CC(=O)OCC)c(C)nc3cc(COCc4ccc(F)cc4OC(CC=C)C(F)(F)F)nn23)CC1
InChIInChI=1S/C33H40F4N4O5/c1-6-9-28(33(35,36)37)46-27-17-24(34)11-10-23(27)20-43-21-25-18-29-38-22(4)26(19-30(42)44-8-3)31(41(29)39-25)40-14-12-32(5,13-15-40)45-16-7-2/h6-7,10-11,17-18,28H,1-2,8-9,12-16,19-21H2,3-5H3
InChIKeyHPMALRFVBCYDPY-UHFFFAOYSA-N
MW648.70 g/mol
LogP6.45
Rot. Bonds15

About ethyl 2-[2-[[4-fluoro-2-(1,1,1-trifluoropent-4-en-2-yloxy)phenyl]methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate

ethyl 2-[2-[[4-fluoro-2-(1,1,1-trifluoropent-4-en-2-yloxy)phenyl]methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 144908109) has the molecular formula C33H40F4N4O5 and a molecular weight of 648.70 g/mol. Its IUPAC name is ethyl 2-[2-[[4-fluoro-2-(1,1,1-trifluoropent-4-en-2-yloxy)phenyl]methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-fluoro-2-(1,1,1-trifluoropent-4-en-2-yloxy)phenyl]methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID144908109
Molecular FormulaC33H40F4N4O5
Molecular Weight648.70 g/mol
Exact Mass648.29
IUPAC Nameethyl 2-[2-[[4-fluoro-2-(1,1,1-trifluoropent-4-en-2-yloxy)phenyl]methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESC=CCOC1(C)CCN(c2c(CC(=O)OCC)c(C)nc3cc(COCc4ccc(F)cc4OC(CC=C)C(F)(F)F)nn23)CC1
InChIInChI=1S/C33H40F4N4O5/c1-6-9-28(33(35,36)37)46-27-17-24(34)11-10-23(27)20-43-21-25-18-29-38-22(4)26(19-30(42)44-8-3)31(41(29)39-25)40-14-12-32(5,13-15-40)45-16-7-2/h6-7,10-11,17-18,28H,1-2,8-9,12-16,19-21H2,3-5H3
InChIKeyHPMALRFVBCYDPY-UHFFFAOYSA-N
XLogP6.45
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.70
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[[4-fluoro-2-(1,1,1-trifluoropent-4-en-2-yloxy)phenyl]methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate with MolForge

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Related Compounds

2-[2-(3-Benzyloxyphenyl)-7-(4,4-dimethyl-1-piperidyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]-2-tert-butoxy-acetic acid
CID 71698754
3-(2-Methoxyphenyl)-2,5-dimethyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidine
CID 4179586
Ethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate
CID 4179578
Ethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
CID 4183431
(2-Methoxyphenyl)methyl 4-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
CID 6733642
(S)-Methyl 2-(7-(4-(allyloxy)-4-methylpiperidin-1-yl)-2-(5'-fluoro-2'-hydroxy-[1,1'-biphenyl]-3-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-2-(tert-butoxy)acetate
CID 86710797
(S)-methyl 2-(7-(4-(allyloxy)-4-methylpiperidin-1-yl)-2-(5'-fluoro-2'-((S)-pent-4-en-2-yloxy)-[1,1'-biphenyl]-3-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-2-(tert-butoxy)acetate
CID 86710799
(S)-Methyl 2-(7-(4-(allyloxy)-4-methylpiperidin-1-yl)-2-(4'-fluoro-2'-hydroxy-[1,1'-biphenyl]-3-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-2-(tert-butoxy)acetate
CID 86710801
(S)-Methyl 2-(7-(4-(allyloxy)-4-methylpiperidin-1-yl)-2-(2'-fluoro-6'-hydroxy-[1,1'-biphenyl]-3-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-2-(tert-butoxy)acetate
CID 86710802
methyl (2S)-2-[2-[3-[2-fluoro-6-[(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 86710803
(S)-Ethyl 2-(7-(4-(allyloxy)-4-methylpiperidin-1-yl)-2-(4'-fluoro-2'-hydroxy-[1,1'-biphenyl]-3-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-2-(tert-butoxy)acetate
CID 86710819
(S)-Ethyl 2-(7-(4-(allyloxy)-4-methylpiperidin-1-yl)-2-(4'-fluoro-2'-((S)-pent-4-en-2-yloxy)-[1,1'-biphenyl]-3-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)-2-(tert-butoxy)acetate
CID 86710820

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-fluoro-2-(1,1,1-trifluoropent-4-en-2-yloxy)phenyl]methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of ethyl 2-[2-[[4-fluoro-2-(1,1,1-trifluoropent-4-en-2-yloxy)phenyl]methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate (CID 144908109) is ethyl 2-[2-[[4-fluoro-2-(1,1,1-trifluoropent-4-en-2-yloxy)phenyl]methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-fluoro-2-(1,1,1-trifluoropent-4-en-2-yloxy)phenyl]methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-fluoro-2-(1,1,1-trifluoropent-4-en-2-yloxy)phenyl]methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate is C=CCOC1(C)CCN(c2c(CC(=O)OCC)c(C)nc3cc(COCc4ccc(F)cc4OC(CC=C)C(F)(F)F)nn23)CC1.
What is the InChIKey of ethyl 2-[2-[[4-fluoro-2-(1,1,1-trifluoropent-4-en-2-yloxy)phenyl]methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is HPMALRFVBCYDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F4N4O5/c1-6-9-28(33(35,36)37)46-27-17-24(34)11-10-23(27)20-43-21-25-18-29-38-22(4)26(19-30(42)44-8-3)31(41(29)39-25)40-14-12-32(5,13-15-40)45-16-7-2/h6-7,10-11,17-18,28H,1-2,8-9,12-16,19-21H2,3-5H3.
What are the key properties of ethyl 2-[2-[[4-fluoro-2-(1,1,1-trifluoropent-4-en-2-yloxy)phenyl]methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate?
ethyl 2-[2-[[4-fluoro-2-(1,1,1-trifluoropent-4-en-2-yloxy)phenyl]methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 648.70 g/mol, XLogP of 6.45, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-fluoro-2-(1,1,1-trifluoropent-4-en-2-yloxy)phenyl]methoxymethyl]-5-methyl-7-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 144908109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).