3-bromo-4-fluoropyridine;tert-butyl N-benzyl-N-[5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-benzyl-N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-amine;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)non-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;tert-butyl (4R)-2,2-dimethyl-4-[(Z)-7-trimethylsilylhept-1-en-6-ynyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R)-4-[(Z)-hept-1-en-6-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;[(Z,2R)-1-hydroxynon-3-en-8-yn-2-yl]azanium;oxolane;6-trimethylsilylhex-5-ynylphosphanylphosphanium;chloride;iodide

C196H310BrCl2F10IN20O22P2Si6 — CID 157208219

IUPAC3-bromo-4-fluoropyridine;tert-butyl N-benzyl-N-[5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-benzyl-N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-amine;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)non-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;tert-butyl (4R)-2,2-dimethyl-4-[(Z)-7-trimethylsilylhept-1-en-6-ynyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R)-4-[(Z)-hept-1-en-6-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;[(Z,2R)-1-hydroxynon-3-en-8-yn-2-yl]azanium;oxolane;6-trimethylsilylhex-5-ynylphosphanylphosphanium;chloride;iodide
SMILESC#CCCC/C=C\[C@@H]([NH3+])CO.C#CCCC/C=C\[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.C#CCCC/C=C\[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)C(F)(F)F.C1CCOC1.CC(C)(C)OC(=O)N1[C@H](/C=C\CCCC#C[Si](C)(C)C)COC1(C)C.CC(C)(C)OC(=O)N1[C@H](C=O)COC1(C)C.CC(C)(C)[Si](C)(C)OC[C@@H](/C=C\CCCC#Cc1ccc(F)nc1)NC(=O)C(F)(F)F.CC(C)(C)[Si](C)(C)OC[C@H](N)CCCCCCCc1ccc(F)nc1.CC(C)c1cnn2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc(Cl)nc12.CC(C)c1cnn2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc(N[C@H](CCCCCCCc3ccc(F)nc3)CO[Si](C)(C)C(C)(C)C)nc12.C[Si](C)(C)C#CCCCCP[PH3+].Fc1ccncc1Br.[Cl-].[I-]
InChIInChI=1S/C41H61FN6O3Si.C22H30F4N2O2Si.C21H25ClN4O2.C20H37FN2OSi.C20H35NO3Si.C17H28F3NO2Si.C17H27NO3.C11H19NO4.C9H15NO.C9H20P2Si.C5H3BrFN.C4H8O.ClH.HI/c1-30(2)34-27-44-48-37(47(39(49)51-40(3,4)5)28-32-20-16-14-17-21-32)25-36(46-38(34)48)45-33(29-50-52(9,10)41(6,7)8)22-18-13-11-12-15-19-31-23-24-35(42)43-26-31;1-21(2,3)31(4,5)30-16-18(28-20(29)22(24,25)26)12-10-8-6-7-9-11-17-13-14-19(23)27-15-17;1-14(2)16-12-23-26-18(11-17(22)24-19(16)26)25(20(27)28-21(3,4)5)13-15-9-7-6-8-10-15;1-20(2,3)25(4,5)24-16-18(22)12-10-8-6-7-9-11-17-13-14-19(21)23-15-17;1-19(2,3)24-18(22)21-17(16-23-20(21,4)5)14-12-10-9-11-13-15-25(6,7)8;1-7-8-9-10-11-12-14(21-15(22)17(18,19)20)13-23-24(5,6)16(2,3)4;1-7-8-9-10-11-12-14-13-20-17(5,6)18(14)15(19)21-16(2,3)4;1-10(2,3)16-9(14)12-8(6-13)7-15-11(12,4)5;1-2-3-4-5-6-7-9(10)8-11;1-12(2,3)9-7-5-4-6-8-11-10;6-4-3-8-2-1-5(4)7;1-2-4-5-3-1;;/h14,16-17,20-21,23-27,30,33H,11-13,15,18-19,22,28-29H2,1-10H3,(H,45,46);10,12-15,18H,6-8,16H2,1-5H3,(H,28,29);6-12,14H,13H2,1-5H3;13-15,18H,6-12,16,22H2,1-5H3;12,14,17H,9-11,16H2,1-8H3;1,11-12,14H,8-10,13H2,2-6H3,(H,21,22);1,11-12,14H,8-10,13H2,2-6H3;6,8H,7H2,1-5H3;1,6-7,9,11H,3-5,8,10H2;11H,4-6,8,10H2,1-3H3;1-3H;1-4H2;2*1H/b;12-10-;;;14-12-;2*12-11-;;7-6-;;;;;/t33-;18-;;18-;17-;2*14-;8-;9-;;;;;/m11.111111...../s1
InChIKeyJWGATIIYUIIESN-YNVSZFFHSA-N
MW3996.91 g/mol
LogP41.61
Rot. Bonds66

About 3-bromo-4-fluoropyridine;tert-butyl N-benzyl-N-[5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-benzyl-N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-amine;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)non-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;tert-butyl (4R)-2,2-dimethyl-4-[(Z)-7-trimethylsilylhept-1-en-6-ynyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R)-4-[(Z)-hept-1-en-6-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;[(Z,2R)-1-hydroxynon-3-en-8-yn-2-yl]azanium;oxolane;6-trimethylsilylhex-5-ynylphosphanylphosphanium;chloride;iodide

3-bromo-4-fluoropyridine;tert-butyl N-benzyl-N-[5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-benzyl-N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-amine;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)non-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;tert-butyl (4R)-2,2-dimethyl-4-[(Z)-7-trimethylsilylhept-1-en-6-ynyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R)-4-[(Z)-hept-1-en-6-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;[(Z,2R)-1-hydroxynon-3-en-8-yn-2-yl]azanium;oxolane;6-trimethylsilylhex-5-ynylphosphanylphosphanium;chloride;iodide (PubChem CID 157208219) has the molecular formula C196H310BrCl2F10IN20O22P2Si6 and a molecular weight of 3996.91 g/mol. Its IUPAC name is 3-bromo-4-fluoropyridine;tert-butyl N-benzyl-N-[5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-benzyl-N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-amine;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)non-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;tert-butyl (4R)-2,2-dimethyl-4-[(Z)-7-trimethylsilylhept-1-en-6-ynyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R)-4-[(Z)-hept-1-en-6-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;[(Z,2R)-1-hydroxynon-3-en-8-yn-2-yl]azanium;oxolane;6-trimethylsilylhex-5-ynylphosphanylphosphanium;chloride;iodide.

Molecular Properties

Compound Name3-bromo-4-fluoropyridine;tert-butyl N-benzyl-N-[5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-benzyl-N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-amine;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)non-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;tert-butyl (4R)-2,2-dimethyl-4-[(Z)-7-trimethylsilylhept-1-en-6-ynyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R)-4-[(Z)-hept-1-en-6-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;[(Z,2R)-1-hydroxynon-3-en-8-yn-2-yl]azanium;oxolane;6-trimethylsilylhex-5-ynylphosphanylphosphanium;chloride;iodide
PubChem CID157208219
Molecular FormulaC196H310BrCl2F10IN20O22P2Si6
Molecular Weight3996.91 g/mol
Exact Mass3991.93
IUPAC Name3-bromo-4-fluoropyridine;tert-butyl N-benzyl-N-[5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-benzyl-N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-amine;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)non-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;tert-butyl (4R)-2,2-dimethyl-4-[(Z)-7-trimethylsilylhept-1-en-6-ynyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R)-4-[(Z)-hept-1-en-6-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;[(Z,2R)-1-hydroxynon-3-en-8-yn-2-yl]azanium;oxolane;6-trimethylsilylhex-5-ynylphosphanylphosphanium;chloride;iodide
SMILESC#CCCC/C=C\[C@@H]([NH3+])CO.C#CCCC/C=C\[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.C#CCCC/C=C\[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)C(F)(F)F.C1CCOC1.CC(C)(C)OC(=O)N1[C@H](/C=C\CCCC#C[Si](C)(C)C)COC1(C)C.CC(C)(C)OC(=O)N1[C@H](C=O)COC1(C)C.CC(C)(C)[Si](C)(C)OC[C@@H](/C=C\CCCC#Cc1ccc(F)nc1)NC(=O)C(F)(F)F.CC(C)(C)[Si](C)(C)OC[C@H](N)CCCCCCCc1ccc(F)nc1.CC(C)c1cnn2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc(Cl)nc12.CC(C)c1cnn2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc(N[C@H](CCCCCCCc3ccc(F)nc3)CO[Si](C)(C)C(C)(C)C)nc12.C[Si](C)(C)C#CCCCCP[PH3+].Fc1ccncc1Br.[Cl-].[I-]
InChIInChI=1S/C41H61FN6O3Si.C22H30F4N2O2Si.C21H25ClN4O2.C20H37FN2OSi.C20H35NO3Si.C17H28F3NO2Si.C17H27NO3.C11H19NO4.C9H15NO.C9H20P2Si.C5H3BrFN.C4H8O.ClH.HI/c1-30(2)34-27-44-48-37(47(39(49)51-40(3,4)5)28-32-20-16-14-17-21-32)25-36(46-38(34)48)45-33(29-50-52(9,10)41(6,7)8)22-18-13-11-12-15-19-31-23-24-35(42)43-26-31;1-21(2,3)31(4,5)30-16-18(28-20(29)22(24,25)26)12-10-8-6-7-9-11-17-13-14-19(23)27-15-17;1-14(2)16-12-23-26-18(11-17(22)24-19(16)26)25(20(27)28-21(3,4)5)13-15-9-7-6-8-10-15;1-20(2,3)25(4,5)24-16-18(22)12-10-8-6-7-9-11-17-13-14-19(21)23-15-17;1-19(2,3)24-18(22)21-17(16-23-20(21,4)5)14-12-10-9-11-13-15-25(6,7)8;1-7-8-9-10-11-12-14(21-15(22)17(18,19)20)13-23-24(5,6)16(2,3)4;1-7-8-9-10-11-12-14-13-20-17(5,6)18(14)15(19)21-16(2,3)4;1-10(2,3)16-9(14)12-8(6-13)7-15-11(12,4)5;1-2-3-4-5-6-7-9(10)8-11;1-12(2,3)9-7-5-4-6-8-11-10;6-4-3-8-2-1-5(4)7;1-2-4-5-3-1;;/h14,16-17,20-21,23-27,30,33H,11-13,15,18-19,22,28-29H2,1-10H3,(H,45,46);10,12-15,18H,6-8,16H2,1-5H3,(H,28,29);6-12,14H,13H2,1-5H3;13-15,18H,6-12,16,22H2,1-5H3;12,14,17H,9-11,16H2,1-8H3;1,11-12,14H,8-10,13H2,2-6H3,(H,21,22);1,11-12,14H,8-10,13H2,2-6H3;6,8H,7H2,1-5H3;1,6-7,9,11H,3-5,8,10H2;11H,4-6,8,10H2,1-3H3;1-3H;1-4H2;2*1H/b;12-10-;;;14-12-;2*12-11-;;7-6-;;;;;/t33-;18-;;18-;17-;2*14-;8-;9-;;;;;/m11.111111...../s1
InChIKeyJWGATIIYUIIESN-YNVSZFFHSA-N
XLogP41.61
TPSA494.67 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds66
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003996.91
LogP ≤ 541.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Analyze 3-bromo-4-fluoropyridine;tert-butyl N-benzyl-N-[5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-benzyl-N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-amine;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)non-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;tert-butyl (4R)-2,2-dimethyl-4-[(Z)-7-trimethylsilylhept-1-en-6-ynyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R)-4-[(Z)-hept-1-en-6-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;[(Z,2R)-1-hydroxynon-3-en-8-yn-2-yl]azanium;oxolane;6-trimethylsilylhex-5-ynylphosphanylphosphanium;chloride;iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoropyridine;tert-butyl N-benzyl-N-[5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-benzyl-N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-amine;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)non-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;tert-butyl (4R)-2,2-dimethyl-4-[(Z)-7-trimethylsilylhept-1-en-6-ynyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R)-4-[(Z)-hept-1-en-6-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;[(Z,2R)-1-hydroxynon-3-en-8-yn-2-yl]azanium;oxolane;6-trimethylsilylhex-5-ynylphosphanylphosphanium;chloride;iodide?
The IUPAC name of 3-bromo-4-fluoropyridine;tert-butyl N-benzyl-N-[5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-benzyl-N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-amine;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)non-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;tert-butyl (4R)-2,2-dimethyl-4-[(Z)-7-trimethylsilylhept-1-en-6-ynyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R)-4-[(Z)-hept-1-en-6-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;[(Z,2R)-1-hydroxynon-3-en-8-yn-2-yl]azanium;oxolane;6-trimethylsilylhex-5-ynylphosphanylphosphanium;chloride;iodide (CID 157208219) is 3-bromo-4-fluoropyridine;tert-butyl N-benzyl-N-[5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-benzyl-N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-amine;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)non-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;tert-butyl (4R)-2,2-dimethyl-4-[(Z)-7-trimethylsilylhept-1-en-6-ynyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R)-4-[(Z)-hept-1-en-6-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;[(Z,2R)-1-hydroxynon-3-en-8-yn-2-yl]azanium;oxolane;6-trimethylsilylhex-5-ynylphosphanylphosphanium;chloride;iodide.
What is the SMILES notation for 3-bromo-4-fluoropyridine;tert-butyl N-benzyl-N-[5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-benzyl-N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-amine;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)non-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;tert-butyl (4R)-2,2-dimethyl-4-[(Z)-7-trimethylsilylhept-1-en-6-ynyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R)-4-[(Z)-hept-1-en-6-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;[(Z,2R)-1-hydroxynon-3-en-8-yn-2-yl]azanium;oxolane;6-trimethylsilylhex-5-ynylphosphanylphosphanium;chloride;iodide?
The canonical SMILES for 3-bromo-4-fluoropyridine;tert-butyl N-benzyl-N-[5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-benzyl-N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-amine;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)non-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;tert-butyl (4R)-2,2-dimethyl-4-[(Z)-7-trimethylsilylhept-1-en-6-ynyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R)-4-[(Z)-hept-1-en-6-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;[(Z,2R)-1-hydroxynon-3-en-8-yn-2-yl]azanium;oxolane;6-trimethylsilylhex-5-ynylphosphanylphosphanium;chloride;iodide is C#CCCC/C=C\[C@@H]([NH3+])CO.C#CCCC/C=C\[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.C#CCCC/C=C\[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)C(F)(F)F.C1CCOC1.CC(C)(C)OC(=O)N1[C@H](/C=C\CCCC#C[Si](C)(C)C)COC1(C)C.CC(C)(C)OC(=O)N1[C@H](C=O)COC1(C)C.CC(C)(C)[Si](C)(C)OC[C@@H](/C=C\CCCC#Cc1ccc(F)nc1)NC(=O)C(F)(F)F.CC(C)(C)[Si](C)(C)OC[C@H](N)CCCCCCCc1ccc(F)nc1.CC(C)c1cnn2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc(Cl)nc12.CC(C)c1cnn2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc(N[C@H](CCCCCCCc3ccc(F)nc3)CO[Si](C)(C)C(C)(C)C)nc12.C[Si](C)(C)C#CCCCCP[PH3+].Fc1ccncc1Br.[Cl-].[I-].
What is the InChIKey of 3-bromo-4-fluoropyridine;tert-butyl N-benzyl-N-[5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-benzyl-N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-amine;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)non-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;tert-butyl (4R)-2,2-dimethyl-4-[(Z)-7-trimethylsilylhept-1-en-6-ynyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R)-4-[(Z)-hept-1-en-6-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;[(Z,2R)-1-hydroxynon-3-en-8-yn-2-yl]azanium;oxolane;6-trimethylsilylhex-5-ynylphosphanylphosphanium;chloride;iodide?
The InChIKey is JWGATIIYUIIESN-YNVSZFFHSA-N. The full InChI is InChI=1S/C41H61FN6O3Si.C22H30F4N2O2Si.C21H25ClN4O2.C20H37FN2OSi.C20H35NO3Si.C17H28F3NO2Si.C17H27NO3.C11H19NO4.C9H15NO.C9H20P2Si.C5H3BrFN.C4H8O.ClH.HI/c1-30(2)34-27-44-48-37(47(39(49)51-40(3,4)5)28-32-20-16-14-17-21-32)25-36(46-38(34)48)45-33(29-50-52(9,10)41(6,7)8)22-18-13-11-12-15-19-31-23-24-35(42)43-26-31;1-21(2,3)31(4,5)30-16-18(28-20(29)22(24,25)26)12-10-8-6-7-9-11-17-13-14-19(23)27-15-17;1-14(2)16-12-23-26-18(11-17(22)24-19(16)26)25(20(27)28-21(3,4)5)13-15-9-7-6-8-10-15;1-20(2,3)25(4,5)24-16-18(22)12-10-8-6-7-9-11-17-13-14-19(21)23-15-17;1-19(2,3)24-18(22)21-17(16-23-20(21,4)5)14-12-10-9-11-13-15-25(6,7)8;1-7-8-9-10-11-12-14(21-15(22)17(18,19)20)13-23-24(5,6)16(2,3)4;1-7-8-9-10-11-12-14-13-20-17(5,6)18(14)15(19)21-16(2,3)4;1-10(2,3)16-9(14)12-8(6-13)7-15-11(12,4)5;1-2-3-4-5-6-7-9(10)8-11;1-12(2,3)9-7-5-4-6-8-11-10;6-4-3-8-2-1-5(4)7;1-2-4-5-3-1;;/h14,16-17,20-21,23-27,30,33H,11-13,15,18-19,22,28-29H2,1-10H3,(H,45,46);10,12-15,18H,6-8,16H2,1-5H3,(H,28,29);6-12,14H,13H2,1-5H3;13-15,18H,6-12,16,22H2,1-5H3;12,14,17H,9-11,16H2,1-8H3;1,11-12,14H,8-10,13H2,2-6H3,(H,21,22);1,11-12,14H,8-10,13H2,2-6H3;6,8H,7H2,1-5H3;1,6-7,9,11H,3-5,8,10H2;11H,4-6,8,10H2,1-3H3;1-3H;1-4H2;2*1H/b;12-10-;;;14-12-;2*12-11-;;7-6-;;;;;/t33-;18-;;18-;17-;2*14-;8-;9-;;;;;/m11.111111...../s1.
What are the key properties of 3-bromo-4-fluoropyridine;tert-butyl N-benzyl-N-[5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-benzyl-N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-amine;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)non-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;tert-butyl (4R)-2,2-dimethyl-4-[(Z)-7-trimethylsilylhept-1-en-6-ynyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R)-4-[(Z)-hept-1-en-6-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;[(Z,2R)-1-hydroxynon-3-en-8-yn-2-yl]azanium;oxolane;6-trimethylsilylhex-5-ynylphosphanylphosphanium;chloride;iodide?
3-bromo-4-fluoropyridine;tert-butyl N-benzyl-N-[5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-benzyl-N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-amine;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)non-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;tert-butyl (4R)-2,2-dimethyl-4-[(Z)-7-trimethylsilylhept-1-en-6-ynyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R)-4-[(Z)-hept-1-en-6-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;[(Z,2R)-1-hydroxynon-3-en-8-yn-2-yl]azanium;oxolane;6-trimethylsilylhex-5-ynylphosphanylphosphanium;chloride;iodide has a molecular weight of 3996.91 g/mol, XLogP of 41.61, 66 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoropyridine;tert-butyl N-benzyl-N-[5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-benzyl-N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonan-2-amine;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)non-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;N-[(Z,2R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-en-8-yn-2-yl]-2,2,2-trifluoroacetamide;tert-butyl (4R)-2,2-dimethyl-4-[(Z)-7-trimethylsilylhept-1-en-6-ynyl]-1,3-oxazolidine-3-carboxylate;tert-butyl (4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R)-4-[(Z)-hept-1-en-6-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;[(Z,2R)-1-hydroxynon-3-en-8-yn-2-yl]azanium;oxolane;6-trimethylsilylhex-5-ynylphosphanylphosphanium;chloride;iodide is sourced from PubChem (CID 157208219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).