5-bromopyrimidine;6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol;N-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propanal;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;2-methylpropane-2-sulfinamide;2,2,2-trifluoro-1-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]ethanone

C155H228BrCl2F19N32O22S7 — CID 167681434

IUPAC5-bromopyrimidine;6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol;N-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propanal;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;2-methylpropane-2-sulfinamide;2,2,2-trifluoro-1-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]ethanone
SMILESBrc1cncnc1.CC(C)(C)S(N)=O.CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(NC(CC[C@@H]3CN(C(=O)C(F)(F)F)C(C)(C)C3)c3cncnc3)n2)c(Cl)n1.CC(C)(C)c1ccc(C(=O)O)c(Cl)n1.CC1(C)C[C@H](CCC(NS(=O)C(C)(C)C)c2cncnc2)CN1.CC1(C)C[C@H](CCC(NS(=O)C(C)(C)C)c2cncnc2)CN1C(=O)C(F)(F)F.CC1(C)C[C@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cncnc2)CN1C(=O)C(F)(F)F.CC1(C)C[C@H](CCC=NS(=O)C(C)(C)C)CN1C(=O)C(F)(F)F.CC1(C)C[C@H](CCC=O)CN1C(=O)C(F)(F)F.CC1(C)C[C@H](CCCO)CN1.CC1(C)C[C@H](CCCO)CN1C(=O)C(F)(F)F.NS(=O)(=O)c1cccc(F)n1
InChIInChI=1S/C30H35ClF3N7O4S.C20H25F3N6O3S.C19H29F3N4O2S.C17H30N4OS.C15H25F3N2O2S.C11H18F3NO2.C11H16F3NO2.C10H12ClNO2.C9H19NO.C5H5FN2O2S.C4H3BrN2.C4H11NOS/c1-28(2,3)22-12-10-20(25(31)38-22)26(42)40-46(44,45)24-8-6-7-23(39-24)37-21(19-14-35-17-36-15-19)11-9-18-13-29(4,5)41(16-18)27(43)30(32,33)34;1-19(2)8-13(11-29(19)18(30)20(21,22)23)6-7-15(14-9-25-12-26-10-14)27-16-4-3-5-17(28-16)33(24,31)32;1-17(2,3)29(28)25-15(14-9-23-12-24-10-14)7-6-13-8-18(4,5)26(11-13)16(27)19(20,21)22;1-16(2,3)23(22)21-15(14-10-18-12-19-11-14)7-6-13-8-17(4,5)20-9-13;1-13(2,3)23(22)19-8-6-7-11-9-14(4,5)20(10-11)12(21)15(16,17)18;2*1-10(2)6-8(4-3-5-16)7-15(10)9(17)11(12,13)14;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7;1-9(2)6-8(7-10-9)4-3-5-11;6-4-2-1-3-5(8-4)11(7,9)10;5-4-1-6-3-7-2-4;1-4(2,3)7(5)6/h6-8,10,12,14-15,17-18,21H,9,11,13,16H2,1-5H3,(H,37,39)(H,40,42);3-5,9-10,12-13,15H,6-8,11H2,1-2H3,(H,27,28)(H2,24,31,32);9-10,12-13,15,25H,6-8,11H2,1-5H3;10-13,15,20-21H,6-9H2,1-5H3;8,11H,6-7,9-10H2,1-5H3;8,16H,3-7H2,1-2H3;5,8H,3-4,6-7H2,1-2H3;4-5H,1-3H3,(H,13,14);8,10-11H,3-7H2,1-2H3;1-3H,(H2,7,9,10);1-3H;5H2,1-3H3/t18-,21?;13-,15?;13-,15?,29?;13-,15?,23?;11-,23?;2*8-;;8-;;;/m0000000.0.../s1
InChIKeyVPEOOTMNZWQXFJ-SDAGEPMBSA-N
MW3627.97 g/mol
LogP27.36
Rot. Bonds43

About 5-bromopyrimidine;6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol;N-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propanal;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;2-methylpropane-2-sulfinamide;2,2,2-trifluoro-1-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]ethanone

5-bromopyrimidine;6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol;N-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propanal;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;2-methylpropane-2-sulfinamide;2,2,2-trifluoro-1-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]ethanone (PubChem CID 167681434) has the molecular formula C155H228BrCl2F19N32O22S7 and a molecular weight of 3627.97 g/mol. Its IUPAC name is 5-bromopyrimidine;6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol;N-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propanal;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;2-methylpropane-2-sulfinamide;2,2,2-trifluoro-1-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name5-bromopyrimidine;6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol;N-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propanal;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;2-methylpropane-2-sulfinamide;2,2,2-trifluoro-1-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]ethanone
PubChem CID167681434
Molecular FormulaC155H228BrCl2F19N32O22S7
Molecular Weight3627.97 g/mol
Exact Mass3623.40
IUPAC Name5-bromopyrimidine;6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol;N-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propanal;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;2-methylpropane-2-sulfinamide;2,2,2-trifluoro-1-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]ethanone
SMILESBrc1cncnc1.CC(C)(C)S(N)=O.CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(NC(CC[C@@H]3CN(C(=O)C(F)(F)F)C(C)(C)C3)c3cncnc3)n2)c(Cl)n1.CC(C)(C)c1ccc(C(=O)O)c(Cl)n1.CC1(C)C[C@H](CCC(NS(=O)C(C)(C)C)c2cncnc2)CN1.CC1(C)C[C@H](CCC(NS(=O)C(C)(C)C)c2cncnc2)CN1C(=O)C(F)(F)F.CC1(C)C[C@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cncnc2)CN1C(=O)C(F)(F)F.CC1(C)C[C@H](CCC=NS(=O)C(C)(C)C)CN1C(=O)C(F)(F)F.CC1(C)C[C@H](CCC=O)CN1C(=O)C(F)(F)F.CC1(C)C[C@H](CCCO)CN1.CC1(C)C[C@H](CCCO)CN1C(=O)C(F)(F)F.NS(=O)(=O)c1cccc(F)n1
InChIInChI=1S/C30H35ClF3N7O4S.C20H25F3N6O3S.C19H29F3N4O2S.C17H30N4OS.C15H25F3N2O2S.C11H18F3NO2.C11H16F3NO2.C10H12ClNO2.C9H19NO.C5H5FN2O2S.C4H3BrN2.C4H11NOS/c1-28(2,3)22-12-10-20(25(31)38-22)26(42)40-46(44,45)24-8-6-7-23(39-24)37-21(19-14-35-17-36-15-19)11-9-18-13-29(4,5)41(16-18)27(43)30(32,33)34;1-19(2)8-13(11-29(19)18(30)20(21,22)23)6-7-15(14-9-25-12-26-10-14)27-16-4-3-5-17(28-16)33(24,31)32;1-17(2,3)29(28)25-15(14-9-23-12-24-10-14)7-6-13-8-18(4,5)26(11-13)16(27)19(20,21)22;1-16(2,3)23(22)21-15(14-10-18-12-19-11-14)7-6-13-8-17(4,5)20-9-13;1-13(2,3)23(22)19-8-6-7-11-9-14(4,5)20(10-11)12(21)15(16,17)18;2*1-10(2)6-8(4-3-5-16)7-15(10)9(17)11(12,13)14;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7;1-9(2)6-8(7-10-9)4-3-5-11;6-4-2-1-3-5(8-4)11(7,9)10;5-4-1-6-3-7-2-4;1-4(2,3)7(5)6/h6-8,10,12,14-15,17-18,21H,9,11,13,16H2,1-5H3,(H,37,39)(H,40,42);3-5,9-10,12-13,15H,6-8,11H2,1-2H3,(H,27,28)(H2,24,31,32);9-10,12-13,15,25H,6-8,11H2,1-5H3;10-13,15,20-21H,6-9H2,1-5H3;8,11H,6-7,9-10H2,1-5H3;8,16H,3-7H2,1-2H3;5,8H,3-4,6-7H2,1-2H3;4-5H,1-3H3,(H,13,14);8,10-11H,3-7H2,1-2H3;1-3H,(H2,7,9,10);1-3H;5H2,1-3H3/t18-,21?;13-,15?;13-,15?,29?;13-,15?,23?;11-,23?;2*8-;;8-;;;/m0000000.0.../s1
InChIKeyVPEOOTMNZWQXFJ-SDAGEPMBSA-N
XLogP27.36
TPSA772.44 Ų
H-Bond Donors13
H-Bond Acceptors40
Rotatable Bonds43
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003627.97
LogP ≤ 527.36
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-bromopyrimidine;6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol;N-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propanal;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;2-methylpropane-2-sulfinamide;2,2,2-trifluoro-1-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromopyrimidine;6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol;N-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propanal;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;2-methylpropane-2-sulfinamide;2,2,2-trifluoro-1-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]ethanone?
The IUPAC name of 5-bromopyrimidine;6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol;N-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propanal;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;2-methylpropane-2-sulfinamide;2,2,2-trifluoro-1-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]ethanone (CID 167681434) is 5-bromopyrimidine;6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol;N-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propanal;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;2-methylpropane-2-sulfinamide;2,2,2-trifluoro-1-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 5-bromopyrimidine;6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol;N-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propanal;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;2-methylpropane-2-sulfinamide;2,2,2-trifluoro-1-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 5-bromopyrimidine;6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol;N-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propanal;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;2-methylpropane-2-sulfinamide;2,2,2-trifluoro-1-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]ethanone is Brc1cncnc1.CC(C)(C)S(N)=O.CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(NC(CC[C@@H]3CN(C(=O)C(F)(F)F)C(C)(C)C3)c3cncnc3)n2)c(Cl)n1.CC(C)(C)c1ccc(C(=O)O)c(Cl)n1.CC1(C)C[C@H](CCC(NS(=O)C(C)(C)C)c2cncnc2)CN1.CC1(C)C[C@H](CCC(NS(=O)C(C)(C)C)c2cncnc2)CN1C(=O)C(F)(F)F.CC1(C)C[C@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cncnc2)CN1C(=O)C(F)(F)F.CC1(C)C[C@H](CCC=NS(=O)C(C)(C)C)CN1C(=O)C(F)(F)F.CC1(C)C[C@H](CCC=O)CN1C(=O)C(F)(F)F.CC1(C)C[C@H](CCCO)CN1.CC1(C)C[C@H](CCCO)CN1C(=O)C(F)(F)F.NS(=O)(=O)c1cccc(F)n1.
What is the InChIKey of 5-bromopyrimidine;6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol;N-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propanal;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;2-methylpropane-2-sulfinamide;2,2,2-trifluoro-1-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]ethanone?
The InChIKey is VPEOOTMNZWQXFJ-SDAGEPMBSA-N. The full InChI is InChI=1S/C30H35ClF3N7O4S.C20H25F3N6O3S.C19H29F3N4O2S.C17H30N4OS.C15H25F3N2O2S.C11H18F3NO2.C11H16F3NO2.C10H12ClNO2.C9H19NO.C5H5FN2O2S.C4H3BrN2.C4H11NOS/c1-28(2,3)22-12-10-20(25(31)38-22)26(42)40-46(44,45)24-8-6-7-23(39-24)37-21(19-14-35-17-36-15-19)11-9-18-13-29(4,5)41(16-18)27(43)30(32,33)34;1-19(2)8-13(11-29(19)18(30)20(21,22)23)6-7-15(14-9-25-12-26-10-14)27-16-4-3-5-17(28-16)33(24,31)32;1-17(2,3)29(28)25-15(14-9-23-12-24-10-14)7-6-13-8-18(4,5)26(11-13)16(27)19(20,21)22;1-16(2,3)23(22)21-15(14-10-18-12-19-11-14)7-6-13-8-17(4,5)20-9-13;1-13(2,3)23(22)19-8-6-7-11-9-14(4,5)20(10-11)12(21)15(16,17)18;2*1-10(2)6-8(4-3-5-16)7-15(10)9(17)11(12,13)14;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7;1-9(2)6-8(7-10-9)4-3-5-11;6-4-2-1-3-5(8-4)11(7,9)10;5-4-1-6-3-7-2-4;1-4(2,3)7(5)6/h6-8,10,12,14-15,17-18,21H,9,11,13,16H2,1-5H3,(H,37,39)(H,40,42);3-5,9-10,12-13,15H,6-8,11H2,1-2H3,(H,27,28)(H2,24,31,32);9-10,12-13,15,25H,6-8,11H2,1-5H3;10-13,15,20-21H,6-9H2,1-5H3;8,11H,6-7,9-10H2,1-5H3;8,16H,3-7H2,1-2H3;5,8H,3-4,6-7H2,1-2H3;4-5H,1-3H3,(H,13,14);8,10-11H,3-7H2,1-2H3;1-3H,(H2,7,9,10);1-3H;5H2,1-3H3/t18-,21?;13-,15?;13-,15?,29?;13-,15?,23?;11-,23?;2*8-;;8-;;;/m0000000.0.../s1.
What are the key properties of 5-bromopyrimidine;6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol;N-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propanal;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;2-methylpropane-2-sulfinamide;2,2,2-trifluoro-1-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]ethanone?
5-bromopyrimidine;6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol;N-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propanal;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;2-methylpropane-2-sulfinamide;2,2,2-trifluoro-1-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]ethanone has a molecular weight of 3627.97 g/mol, XLogP of 27.36, 43 rotatable bonds, 13 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyrimidine;6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propan-1-ol;N-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propanal;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propylidene]-2-methylpropane-2-sulfinamide;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide;N-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]-2-methylpropane-2-sulfinamide;6-fluoropyridine-2-sulfonamide;2-methylpropane-2-sulfinamide;2,2,2-trifluoro-1-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 167681434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).