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

C37H51BrFN5O4Si2 — CID 87421796

IUPAC2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C37H51BrFN5O4Si2/c1-49(2,3)20-18-47-24-43(25-48-19-21-50(4,5)6)36-32(38)34(28-14-12-27(13-15-28)33(39)37(45)46)42-35-30(23-41-44(35)36)29-16-17-31(40-22-29)26-10-8-7-9-11-26/h7-11,16-17,22-23,27-28,33H,12-15,18-21,24-25H2,1-6H3,(H,45,46)
InChIKeyPDLFXLKOEKYIGH-UHFFFAOYSA-N
MW784.92 g/mol
LogP9.35
Rot. Bonds16

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

2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 87421796) has the molecular formula C37H51BrFN5O4Si2 and a molecular weight of 784.92 g/mol. Its IUPAC name is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
PubChem CID87421796
Molecular FormulaC37H51BrFN5O4Si2
Molecular Weight784.92 g/mol
Exact Mass783.26
IUPAC Name2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C37H51BrFN5O4Si2/c1-49(2,3)20-18-47-24-43(25-48-19-21-50(4,5)6)36-32(38)34(28-14-12-27(13-15-28)33(39)37(45)46)42-35-30(23-41-44(35)36)29-16-17-31(40-22-29)26-10-8-7-9-11-26/h7-11,16-17,22-23,27-28,33H,12-15,18-21,24-25H2,1-6H3,(H,45,46)
InChIKeyPDLFXLKOEKYIGH-UHFFFAOYSA-N
XLogP9.35
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.92
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-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-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (CID 87421796) is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-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-bromo-3-(6-phenyl-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-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The InChIKey is PDLFXLKOEKYIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51BrFN5O4Si2/c1-49(2,3)20-18-47-24-43(25-48-19-21-50(4,5)6)36-32(38)34(28-14-12-27(13-15-28)33(39)37(45)46)42-35-30(23-41-44(35)36)29-16-17-31(40-22-29)26-10-8-7-9-11-26/h7-11,16-17,22-23,27-28,33H,12-15,18-21,24-25H2,1-6H3,(H,45,46).
What are the key properties of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 784.92 g/mol, XLogP of 9.35, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is sourced from PubChem (CID 87421796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).