ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C84H124BF2IN10O10Si4 — CID 157255557

IUPACethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(-c3ccccc3)nc2)OC1(C)C.CCOC(=O)C(F)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)CC1.CCOC(=O)C(F)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1
InChIInChI=1S/C39H56FN5O4Si2.C28H48FIN4O4Si2.C17H20BNO2/c1-8-49-39(46)37(40)31-16-14-30(15-17-31)35-24-36(44(27-47-20-22-50(2,3)4)28-48-21-23-51(5,6)7)45-38(43-35)33(26-42-45)32-18-19-34(41-25-32)29-12-10-9-11-13-29;1-8-38-28(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;1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13/h9-13,18-19,24-26,30-31,37H,8,14-17,20-23,27-28H2,1-7H3;17-18,21-22,26H,8-16,19-20H2,1-7H3;5-12H,1-4H3
InChIKeyAWVUETOLHNTEDX-UHFFFAOYSA-N
MW1722.03 g/mol
LogP19.05
Rot. Bonds34

About ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157255557) has the molecular formula C84H124BF2IN10O10Si4 and a molecular weight of 1722.03 g/mol. Its IUPAC name is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID157255557
Molecular FormulaC84H124BF2IN10O10Si4
Molecular Weight1722.03 g/mol
Exact Mass1720.77
IUPAC Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(-c3ccccc3)nc2)OC1(C)C.CCOC(=O)C(F)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)CC1.CCOC(=O)C(F)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1
InChIInChI=1S/C39H56FN5O4Si2.C28H48FIN4O4Si2.C17H20BNO2/c1-8-49-39(46)37(40)31-16-14-30(15-17-31)35-24-36(44(27-47-20-22-50(2,3)4)28-48-21-23-51(5,6)7)45-38(43-35)33(26-42-45)32-18-19-34(41-25-32)29-12-10-9-11-13-29;1-8-38-28(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;1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13/h9-13,18-19,24-26,30-31,37H,8,14-17,20-23,27-28H2,1-7H3;17-18,21-22,26H,8-16,19-20H2,1-7H3;5-12H,1-4H3
InChIKeyAWVUETOLHNTEDX-UHFFFAOYSA-N
XLogP19.05
TPSA200.62 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001722.03
LogP ≤ 519.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157255557) is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccc(-c3ccccc3)nc2)OC1(C)C.CCOC(=O)C(F)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)CC1.CCOC(=O)C(F)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1.
What is the InChIKey of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is AWVUETOLHNTEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56FN5O4Si2.C28H48FIN4O4Si2.C17H20BNO2/c1-8-49-39(46)37(40)31-16-14-30(15-17-31)35-24-36(44(27-47-20-22-50(2,3)4)28-48-21-23-51(5,6)7)45-38(43-35)33(26-42-45)32-18-19-34(41-25-32)29-12-10-9-11-13-29;1-8-38-28(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;1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13/h9-13,18-19,24-26,30-31,37H,8,14-17,20-23,27-28H2,1-7H3;17-18,21-22,26H,8-16,19-20H2,1-7H3;5-12H,1-4H3.
What are the key properties of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1722.03 g/mol, XLogP of 19.05, 34 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157255557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).