ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodo-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-5-yl]cyclohexyl]-2-fluoroacetate

C28H47FIN4O4Si2+ — CID 123144545

IUPACethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodo-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-5-yl]cyclohexyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)C1CCC(C2=NC3=C(I)[C+]=NN3C(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)=C2)CC1
InChIInChI=1S/C28H47FIN4O4Si2/c1-8-38-28(35)26(29)22-11-9-21(10-12-22)24-17-25(34-27(32-24)23(30)18-31-34)33(19-36-13-15-39(2,3)4)20-37-14-16-40(5,6)7/h17,21-22,26H,8-16,19-20H2,1-7H3/q+1
InChIKeyAVFNHQHJDHLAKJ-UHFFFAOYSA-N
MW705.78 g/mol
LogP6.70
Rot. Bonds15

About ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodo-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-5-yl]cyclohexyl]-2-fluoroacetate

ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodo-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-5-yl]cyclohexyl]-2-fluoroacetate (PubChem CID 123144545) has the molecular formula C28H47FIN4O4Si2+ and a molecular weight of 705.78 g/mol. Its IUPAC name is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodo-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-5-yl]cyclohexyl]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodo-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-5-yl]cyclohexyl]-2-fluoroacetate
PubChem CID123144545
Molecular FormulaC28H47FIN4O4Si2+
Molecular Weight705.78 g/mol
Exact Mass705.22
IUPAC Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodo-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-5-yl]cyclohexyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)C1CCC(C2=NC3=C(I)[C+]=NN3C(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)=C2)CC1
InChIInChI=1S/C28H47FIN4O4Si2/c1-8-38-28(35)26(29)22-11-9-21(10-12-22)24-17-25(34-27(32-24)23(30)18-31-34)33(19-36-13-15-39(2,3)4)20-37-14-16-40(5,6)7/h17,21-22,26H,8-16,19-20H2,1-7H3/q+1
InChIKeyAVFNHQHJDHLAKJ-UHFFFAOYSA-N
XLogP6.70
TPSA75.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.78
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodo-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-5-yl]cyclohexyl]-2-fluoroacetate?
The IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodo-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-5-yl]cyclohexyl]-2-fluoroacetate (CID 123144545) is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodo-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-5-yl]cyclohexyl]-2-fluoroacetate.
What is the SMILES notation for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodo-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-5-yl]cyclohexyl]-2-fluoroacetate?
The canonical SMILES for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodo-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-5-yl]cyclohexyl]-2-fluoroacetate is CCOC(=O)C(F)C1CCC(C2=NC3=C(I)[C+]=NN3C(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)=C2)CC1.
What is the InChIKey of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodo-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-5-yl]cyclohexyl]-2-fluoroacetate?
The InChIKey is AVFNHQHJDHLAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47FIN4O4Si2/c1-8-38-28(35)26(29)22-11-9-21(10-12-22)24-17-25(34-27(32-24)23(30)18-31-34)33(19-36-13-15-39(2,3)4)20-37-14-16-40(5,6)7/h17,21-22,26H,8-16,19-20H2,1-7H3/q+1.
What are the key properties of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodo-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-5-yl]cyclohexyl]-2-fluoroacetate?
ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodo-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-5-yl]cyclohexyl]-2-fluoroacetate has a molecular weight of 705.78 g/mol, XLogP of 6.70, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodo-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-5-yl]cyclohexyl]-2-fluoroacetate is sourced from PubChem (CID 123144545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).