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

C72H113BCl2F2IN10O10Si4+ — CID 158775328

IUPAC2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-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
SMILESCC1(C)OB(c2ccc(Cl)nc2)OC1(C)C.CCOC(=O)C(F)C1CCC(C2=NC3=C(I)[C+]=NN3C(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)=C2)CC1.CCOC(=O)C(F)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1
InChIInChI=1S/C33H51ClFN5O4Si2.C28H47FIN4O4Si2.C11H15BClNO2/c1-8-44-33(41)31(35)25-11-9-24(10-12-25)28-19-30(40-32(38-28)27(21-37-40)26-13-14-29(34)36-20-26)39(22-42-15-17-45(2,3)4)23-43-16-18-46(5,6)7;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;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h13-14,19-21,24-25,31H,8-12,15-18,22-23H2,1-7H3;17,21-22,26H,8-16,19-20H2,1-7H3;5-7H,1-4H3/q;+1;
InChIKeyIQKCGINWFHGJBZ-UHFFFAOYSA-N
MW1637.72 g/mol
LogP16.78
Rot. Bonds32

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

2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-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 158775328) has the molecular formula C72H113BCl2F2IN10O10Si4+ and a molecular weight of 1637.72 g/mol. Its IUPAC name is 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-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.

Molecular Properties

Compound Name2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-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 CID158775328
Molecular FormulaC72H113BCl2F2IN10O10Si4+
Molecular Weight1637.72 g/mol
Exact Mass1635.62
IUPAC Name2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-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
SMILESCC1(C)OB(c2ccc(Cl)nc2)OC1(C)C.CCOC(=O)C(F)C1CCC(C2=NC3=C(I)[C+]=NN3C(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)=C2)CC1.CCOC(=O)C(F)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1
InChIInChI=1S/C33H51ClFN5O4Si2.C28H47FIN4O4Si2.C11H15BClNO2/c1-8-44-33(41)31(35)25-11-9-24(10-12-25)28-19-30(40-32(38-28)27(21-37-40)26-13-14-29(34)36-20-26)39(22-42-15-17-45(2,3)4)23-43-16-18-46(5,6)7;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;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h13-14,19-21,24-25,31H,8-12,15-18,22-23H2,1-7H3;17,21-22,26H,8-16,19-20H2,1-7H3;5-7H,1-4H3/q;+1;
InChIKeyIQKCGINWFHGJBZ-UHFFFAOYSA-N
XLogP16.78
TPSA198.39 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001637.72
LogP ≤ 516.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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'}

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

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Related Compounds

2-[4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87421851
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88214753
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88214817
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88214896
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88579587
5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 159888961
2-[[3-(6-Chloro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]propan-2-one;1-[4-[4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]propan-2-one
CID 160792187
Ethyl 2-(4-(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-3-(6-phenylpyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl)acetate
CID 66879991
Tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-ethenyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
CID 67514224
Tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
CID 68065984
tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
CID 68111106
Methyl 4-(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-3-(6-chloropyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)cyclohexanecarboxylate
CID 86664799

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-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?
The IUPAC name of 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-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 (CID 158775328) is 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-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.
What is the SMILES notation for 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-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?
The canonical SMILES for 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-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 is CC1(C)OB(c2ccc(Cl)nc2)OC1(C)C.CCOC(=O)C(F)C1CCC(C2=NC3=C(I)[C+]=NN3C(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)=C2)CC1.CCOC(=O)C(F)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1.
What is the InChIKey of 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-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?
The InChIKey is IQKCGINWFHGJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51ClFN5O4Si2.C28H47FIN4O4Si2.C11H15BClNO2/c1-8-44-33(41)31(35)25-11-9-24(10-12-25)28-19-30(40-32(38-28)27(21-37-40)26-13-14-29(34)36-20-26)39(22-42-15-17-45(2,3)4)23-43-16-18-46(5,6)7;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;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h13-14,19-21,24-25,31H,8-12,15-18,22-23H2,1-7H3;17,21-22,26H,8-16,19-20H2,1-7H3;5-7H,1-4H3/q;+1;.
What are the key properties of 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-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?
2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-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 1637.72 g/mol, XLogP of 16.78, 32 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-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 is sourced from PubChem (CID 158775328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).