ethyl 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-[4-(2-ethoxy-1-fluoro-2-oxoethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate

C42H60FN5O6Si2 — CID 123528135

IUPACethyl 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-[4-(2-ethoxy-1-fluoro-2-oxoethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(C2CCC(C(F)C(=O)OCC)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C42H60FN5O6Si2/c1-9-53-41(49)36-38(32-18-16-31(17-19-32)37(43)42(50)54-10-2)46-39-34(33-20-21-35(44-26-33)30-14-12-11-13-15-30)27-45-48(39)40(36)47(28-51-22-24-55(3,4)5)29-52-23-25-56(6,7)8/h11-15,20-21,26-27,31-32,37H,9-10,16-19,22-25,28-29H2,1-8H3
InChIKeyBSOMGRDJEHXJTO-UHFFFAOYSA-N
MW806.14 g/mol
LogP9.24
Rot. Bonds19

About ethyl 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-[4-(2-ethoxy-1-fluoro-2-oxoethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-[4-(2-ethoxy-1-fluoro-2-oxoethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 123528135) has the molecular formula C42H60FN5O6Si2 and a molecular weight of 806.14 g/mol. Its IUPAC name is ethyl 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-[4-(2-ethoxy-1-fluoro-2-oxoethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-[4-(2-ethoxy-1-fluoro-2-oxoethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID123528135
Molecular FormulaC42H60FN5O6Si2
Molecular Weight806.14 g/mol
Exact Mass805.41
IUPAC Nameethyl 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-[4-(2-ethoxy-1-fluoro-2-oxoethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(C2CCC(C(F)C(=O)OCC)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C42H60FN5O6Si2/c1-9-53-41(49)36-38(32-18-16-31(17-19-32)37(43)42(50)54-10-2)46-39-34(33-20-21-35(44-26-33)30-14-12-11-13-15-30)27-45-48(39)40(36)47(28-51-22-24-55(3,4)5)29-52-23-25-56(6,7)8/h11-15,20-21,26-27,31-32,37H,9-10,16-19,22-25,28-29H2,1-8H3
InChIKeyBSOMGRDJEHXJTO-UHFFFAOYSA-N
XLogP9.24
TPSA117.38 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.14
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-[4-(2-ethoxy-1-fluoro-2-oxoethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

Ethyl 7-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 679547
Ethyl 2-(4-methylphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 9551527
Ethyl 2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 754757
Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916
Ethyl 3-cyano-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 5309644
Ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate
CID 162663177
Ethyl 7-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3751685
Ethyl 1,3-dimethyl-6-pyridin-4-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 2997652
Ethyl 3-methyl-1-pyridin-2-yl-6-pyridin-4-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 3000130
Ethyl 2-(4-chlorophenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 7343169
Ethyl 6-phenyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 71601939
Ethyl 7-phenyl-2-pyridin-3-yl[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 16488354

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-[4-(2-ethoxy-1-fluoro-2-oxoethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-[4-(2-ethoxy-1-fluoro-2-oxoethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 123528135) is ethyl 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-[4-(2-ethoxy-1-fluoro-2-oxoethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-[4-(2-ethoxy-1-fluoro-2-oxoethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-[4-(2-ethoxy-1-fluoro-2-oxoethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1c(C2CCC(C(F)C(=O)OCC)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of ethyl 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-[4-(2-ethoxy-1-fluoro-2-oxoethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is BSOMGRDJEHXJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60FN5O6Si2/c1-9-53-41(49)36-38(32-18-16-31(17-19-32)37(43)42(50)54-10-2)46-39-34(33-20-21-35(44-26-33)30-14-12-11-13-15-30)27-45-48(39)40(36)47(28-51-22-24-55(3,4)5)29-52-23-25-56(6,7)8/h11-15,20-21,26-27,31-32,37H,9-10,16-19,22-25,28-29H2,1-8H3.
What are the key properties of ethyl 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-[4-(2-ethoxy-1-fluoro-2-oxoethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-[4-(2-ethoxy-1-fluoro-2-oxoethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 806.14 g/mol, XLogP of 9.24, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-[4-(2-ethoxy-1-fluoro-2-oxoethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 123528135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).