2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

C39H57FN6O5Si2 — CID 88579590

IUPAC2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESC=C(OCC)c1c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C39H57FN6O5Si2/c1-9-51-28(2)34-36(30-17-15-29(16-18-30)35(40)39(47)48)43-37-33(31-23-41-45(25-31)32-13-11-10-12-14-32)24-42-46(37)38(34)44(26-49-19-21-52(3,4)5)27-50-20-22-53(6,7)8/h10-14,23-25,29-30,35H,2,9,15-22,26-27H2,1,3-8H3,(H,47,48)
InChIKeyFAXJUGVTBQXMJO-UHFFFAOYSA-N
MW765.09 g/mol
LogP8.72
Rot. Bonds19

About 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 88579590) has the molecular formula C39H57FN6O5Si2 and a molecular weight of 765.09 g/mol. Its IUPAC name is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
PubChem CID88579590
Molecular FormulaC39H57FN6O5Si2
Molecular Weight765.09 g/mol
Exact Mass764.39
IUPAC Name2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESC=C(OCC)c1c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C39H57FN6O5Si2/c1-9-51-28(2)34-36(30-17-15-29(16-18-30)35(40)39(47)48)43-37-33(31-23-41-45(25-31)32-13-11-10-12-14-32)24-42-46(37)38(34)44(26-49-19-21-52(3,4)5)27-50-20-22-53(6,7)8/h10-14,23-25,29-30,35H,2,9,15-22,26-27H2,1,3-8H3,(H,47,48)
InChIKeyFAXJUGVTBQXMJO-UHFFFAOYSA-N
XLogP8.72
TPSA116.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.09
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 67295085
CID 67295085
CID 67513796
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CID 67518034
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CID 70215425
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CID 87421796
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CID 87421807
CID 87421807

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The IUPAC name of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (CID 88579590) is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The canonical SMILES for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is C=C(OCC)c1c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The InChIKey is FAXJUGVTBQXMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57FN6O5Si2/c1-9-51-28(2)34-36(30-17-15-29(16-18-30)35(40)39(47)48)43-37-33(31-23-41-45(25-31)32-13-11-10-12-14-32)24-42-46(37)38(34)44(26-49-19-21-52(3,4)5)27-50-20-22-53(6,7)8/h10-14,23-25,29-30,35H,2,9,15-22,26-27H2,1,3-8H3,(H,47,48).
What are the key properties of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 765.09 g/mol, XLogP of 8.72, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is sourced from PubChem (CID 88579590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).