ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate

C44H66FN7O7Si2 — CID 88579568

IUPACethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
SMILESC=C(OCC)c1c(C2CCC(C(F)C(=O)OCC)CC2)nc2c(-c3ccc(-c4cnn(CCOC(C)=O)c4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C44H66FN7O7Si2/c1-11-57-31(3)39-41(34-15-13-33(14-16-34)40(45)44(54)58-12-2)49-42-37(35-17-18-38(46-25-35)36-26-47-51(28-36)19-20-59-32(4)53)27-48-52(42)43(39)50(29-55-21-23-60(5,6)7)30-56-22-24-61(8,9)10/h17-18,25-28,33-34,40H,3,11-16,19-24,29-30H2,1-2,4-10H3
InChIKeyRWZFVYNBUONBLA-UHFFFAOYSA-N
MW880.22 g/mol
LogP8.83
Rot. Bonds23

About ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate

ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate (PubChem CID 88579568) has the molecular formula C44H66FN7O7Si2 and a molecular weight of 880.22 g/mol. Its IUPAC name is ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
PubChem CID88579568
Molecular FormulaC44H66FN7O7Si2
Molecular Weight880.22 g/mol
Exact Mass879.45
IUPAC Nameethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
SMILESC=C(OCC)c1c(C2CCC(C(F)C(=O)OCC)CC2)nc2c(-c3ccc(-c4cnn(CCOC(C)=O)c4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C44H66FN7O7Si2/c1-11-57-31(3)39-41(34-15-13-33(14-16-34)40(45)44(54)58-12-2)49-42-37(35-17-18-38(46-25-35)36-26-47-51(28-36)19-20-59-32(4)53)27-48-52(42)43(39)50(29-55-21-23-60(5,6)7)30-56-22-24-61(8,9)10/h17-18,25-28,33-34,40H,3,11-16,19-24,29-30H2,1-2,4-10H3
InChIKeyRWZFVYNBUONBLA-UHFFFAOYSA-N
XLogP8.83
TPSA144.43 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.22
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

Analyze ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate?
The IUPAC name of ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate (CID 88579568) is ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate.
What is the SMILES notation for ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate?
The canonical SMILES for ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate is C=C(OCC)c1c(C2CCC(C(F)C(=O)OCC)CC2)nc2c(-c3ccc(-c4cnn(CCOC(C)=O)c4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate?
The InChIKey is RWZFVYNBUONBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66FN7O7Si2/c1-11-57-31(3)39-41(34-15-13-33(14-16-34)40(45)44(54)58-12-2)49-42-37(35-17-18-38(46-25-35)36-26-47-51(28-36)19-20-59-32(4)53)27-48-52(42)43(39)50(29-55-21-23-60(5,6)7)30-56-22-24-61(8,9)10/h17-18,25-28,33-34,40H,3,11-16,19-24,29-30H2,1-2,4-10H3.
What are the key properties of ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate?
ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate has a molecular weight of 880.22 g/mol, XLogP of 8.83, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[6-[1-(2-acetyloxyethyl)pyrazol-4-yl]-3-pyridinyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate is sourced from PubChem (CID 88579568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).