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

C40H60FN7O6Si2 — CID 88579569

IUPAC2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESC=C(OCC)c1c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4cnn(CCO)c4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C40H60FN7O6Si2/c1-9-54-28(2)35-37(30-12-10-29(11-13-30)36(41)40(50)51)45-38-33(31-14-15-34(42-22-31)32-23-43-47(25-32)16-17-49)24-44-48(38)39(35)46(26-52-18-20-55(3,4)5)27-53-19-21-56(6,7)8/h14-15,22-25,29-30,36,49H,2,9-13,16-21,26-27H2,1,3-8H3,(H,50,51)
InChIKeyNZWDXBMZCPDSGH-UHFFFAOYSA-N
MW810.13 g/mol
LogP7.78
Rot. Bonds21

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

2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 88579569) has the molecular formula C40H60FN7O6Si2 and a molecular weight of 810.13 g/mol. Its IUPAC name is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]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-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
PubChem CID88579569
Molecular FormulaC40H60FN7O6Si2
Molecular Weight810.13 g/mol
Exact Mass809.41
IUPAC Name2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESC=C(OCC)c1c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4cnn(CCO)c4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C40H60FN7O6Si2/c1-9-54-28(2)35-37(30-12-10-29(11-13-30)36(41)40(50)51)45-38-33(31-14-15-34(42-22-31)32-23-43-47(25-32)16-17-49)24-44-48(38)39(35)46(26-52-18-20-55(3,4)5)27-53-19-21-56(6,7)8/h14-15,22-25,29-30,36,49H,2,9-13,16-21,26-27H2,1,3-8H3,(H,50,51)
InChIKeyNZWDXBMZCPDSGH-UHFFFAOYSA-N
XLogP7.78
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.13
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]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-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (CID 88579569) is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]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-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]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-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is C=C(OCC)c1c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4cnn(CCO)c4)nc3)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-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The InChIKey is NZWDXBMZCPDSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60FN7O6Si2/c1-9-54-28(2)35-37(30-12-10-29(11-13-30)36(41)40(50)51)45-38-33(31-14-15-34(42-22-31)32-23-43-47(25-32)16-17-49)24-44-48(38)39(35)46(26-52-18-20-55(3,4)5)27-53-19-21-56(6,7)8/h14-15,22-25,29-30,36,49H,2,9-13,16-21,26-27H2,1,3-8H3,(H,50,51).
What are the key properties of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 810.13 g/mol, XLogP of 7.78, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is sourced from PubChem (CID 88579569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).