tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-2-methylpyrimidine;3-(4-chloropyrimidin-2-yl)-5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindole;2,4-dichloropyrimidine;2-[6-(2,6-difluorophenyl)-3H-inden-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;5-(2,6-difluorophenyl)-3-iodo-1-(4-methylphenyl)sulfonylindole

C124H114Cl4F8IN19O10S3 — CID 161167957

IUPACtert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-2-methylpyrimidine;3-(4-chloropyrimidin-2-yl)-5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindole;2,4-dichloropyrimidine;2-[6-(2,6-difluorophenyl)-3H-inden-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;5-(2,6-difluorophenyl)-3-iodo-1-(4-methylphenyl)sulfonylindole
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](N)C1.Cc1ccc(S(=O)(=O)n2cc(-c3nccc(Cl)n3)c3cc(-c4c(F)cccc4F)ccc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3nccc(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c3cc(-c4c(F)cccc4F)ccc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(-c4c(F)cccc4F)ccc32)cc1.Cc1nccc(Cl)n1.Clc1ccnc(Cl)n1.Fc1cccc(F)c1-c1ccc2c(c1)C(c1nccc(N[C@@H]3CCCNC3)n1)=CC2
InChIInChI=1S/C35H35F2N5O4S.C25H16ClF2N3O2S.C24H22F2N4.C21H14F2INO2S.C10H20N2O2.C5H5ClN2.C4H2Cl2N2/c1-22-10-13-25(14-11-22)47(44,45)42-21-27(26-19-23(12-15-30(26)42)32-28(36)8-5-9-29(32)37)33-38-17-16-31(40-33)39-24-7-6-18-41(20-24)34(43)46-35(2,3)4;1-15-5-8-17(9-6-15)34(32,33)31-14-19(25-29-12-11-23(26)30-25)18-13-16(7-10-22(18)31)24-20(27)3-2-4-21(24)28;25-20-4-1-5-21(26)23(20)16-7-6-15-8-9-18(19(15)13-16)24-28-12-10-22(30-24)29-17-3-2-11-27-14-17;1-13-5-8-15(9-6-13)28(26,27)25-12-19(24)16-11-14(7-10-20(16)25)21-17(22)3-2-4-18(21)23;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;1-4-7-3-2-5(6)8-4;5-3-1-2-7-4(6)8-3/h5,8-17,19,21,24H,6-7,18,20H2,1-4H3,(H,38,39,40);2-14H,1H3;1,4-7,9-10,12-13,17,27H,2-3,8,11,14H2,(H,28,29,30);2-12H,1H3;8H,4-7,11H2,1-3H3;2-3H,1H3;1-2H/t24-;;17-;;8-;;/m1.1.1../s1
InChIKeyUQUNADRTBHNRJZ-NAFFMCCBSA-N
MW2547.30 g/mol
LogP28.52
Rot. Bonds17

About tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-2-methylpyrimidine;3-(4-chloropyrimidin-2-yl)-5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindole;2,4-dichloropyrimidine;2-[6-(2,6-difluorophenyl)-3H-inden-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;5-(2,6-difluorophenyl)-3-iodo-1-(4-methylphenyl)sulfonylindole

tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-2-methylpyrimidine;3-(4-chloropyrimidin-2-yl)-5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindole;2,4-dichloropyrimidine;2-[6-(2,6-difluorophenyl)-3H-inden-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;5-(2,6-difluorophenyl)-3-iodo-1-(4-methylphenyl)sulfonylindole (PubChem CID 161167957) has the molecular formula C124H114Cl4F8IN19O10S3 and a molecular weight of 2547.30 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-2-methylpyrimidine;3-(4-chloropyrimidin-2-yl)-5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindole;2,4-dichloropyrimidine;2-[6-(2,6-difluorophenyl)-3H-inden-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;5-(2,6-difluorophenyl)-3-iodo-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Nametert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-2-methylpyrimidine;3-(4-chloropyrimidin-2-yl)-5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindole;2,4-dichloropyrimidine;2-[6-(2,6-difluorophenyl)-3H-inden-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;5-(2,6-difluorophenyl)-3-iodo-1-(4-methylphenyl)sulfonylindole
PubChem CID161167957
Molecular FormulaC124H114Cl4F8IN19O10S3
Molecular Weight2547.30 g/mol
Exact Mass2543.58
IUPAC Nametert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-2-methylpyrimidine;3-(4-chloropyrimidin-2-yl)-5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindole;2,4-dichloropyrimidine;2-[6-(2,6-difluorophenyl)-3H-inden-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;5-(2,6-difluorophenyl)-3-iodo-1-(4-methylphenyl)sulfonylindole
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](N)C1.Cc1ccc(S(=O)(=O)n2cc(-c3nccc(Cl)n3)c3cc(-c4c(F)cccc4F)ccc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3nccc(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c3cc(-c4c(F)cccc4F)ccc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(-c4c(F)cccc4F)ccc32)cc1.Cc1nccc(Cl)n1.Clc1ccnc(Cl)n1.Fc1cccc(F)c1-c1ccc2c(c1)C(c1nccc(N[C@@H]3CCCNC3)n1)=CC2
InChIInChI=1S/C35H35F2N5O4S.C25H16ClF2N3O2S.C24H22F2N4.C21H14F2INO2S.C10H20N2O2.C5H5ClN2.C4H2Cl2N2/c1-22-10-13-25(14-11-22)47(44,45)42-21-27(26-19-23(12-15-30(26)42)32-28(36)8-5-9-29(32)37)33-38-17-16-31(40-33)39-24-7-6-18-41(20-24)34(43)46-35(2,3)4;1-15-5-8-17(9-6-15)34(32,33)31-14-19(25-29-12-11-23(26)30-25)18-13-16(7-10-22(18)31)24-20(27)3-2-4-21(24)28;25-20-4-1-5-21(26)23(20)16-7-6-15-8-9-18(19(15)13-16)24-28-12-10-22(30-24)29-17-3-2-11-27-14-17;1-13-5-8-15(9-6-13)28(26,27)25-12-19(24)16-11-14(7-10-20(16)25)21-17(22)3-2-4-18(21)23;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;1-4-7-3-2-5(6)8-4;5-3-1-2-7-4(6)8-3/h5,8-17,19,21,24H,6-7,18,20H2,1-4H3,(H,38,39,40);2-14H,1H3;1,4-7,9-10,12-13,17,27H,2-3,8,11,14H2,(H,28,29,30);2-12H,1H3;8H,4-7,11H2,1-3H3;2-3H,1H3;1-2H/t24-;;17-;;8-;;/m1.1.1../s1
InChIKeyUQUNADRTBHNRJZ-NAFFMCCBSA-N
XLogP28.52
TPSA367.30 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms169
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002547.30
LogP ≤ 528.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-2-methylpyrimidine;3-(4-chloropyrimidin-2-yl)-5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindole;2,4-dichloropyrimidine;2-[6-(2,6-difluorophenyl)-3H-inden-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;5-(2,6-difluorophenyl)-3-iodo-1-(4-methylphenyl)sulfonylindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-2-methylpyrimidine;3-(4-chloropyrimidin-2-yl)-5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindole;2,4-dichloropyrimidine;2-[6-(2,6-difluorophenyl)-3H-inden-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;5-(2,6-difluorophenyl)-3-iodo-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-2-methylpyrimidine;3-(4-chloropyrimidin-2-yl)-5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindole;2,4-dichloropyrimidine;2-[6-(2,6-difluorophenyl)-3H-inden-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;5-(2,6-difluorophenyl)-3-iodo-1-(4-methylphenyl)sulfonylindole (CID 161167957) is tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-2-methylpyrimidine;3-(4-chloropyrimidin-2-yl)-5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindole;2,4-dichloropyrimidine;2-[6-(2,6-difluorophenyl)-3H-inden-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;5-(2,6-difluorophenyl)-3-iodo-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-2-methylpyrimidine;3-(4-chloropyrimidin-2-yl)-5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindole;2,4-dichloropyrimidine;2-[6-(2,6-difluorophenyl)-3H-inden-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;5-(2,6-difluorophenyl)-3-iodo-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-2-methylpyrimidine;3-(4-chloropyrimidin-2-yl)-5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindole;2,4-dichloropyrimidine;2-[6-(2,6-difluorophenyl)-3H-inden-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;5-(2,6-difluorophenyl)-3-iodo-1-(4-methylphenyl)sulfonylindole is CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.Cc1ccc(S(=O)(=O)n2cc(-c3nccc(Cl)n3)c3cc(-c4c(F)cccc4F)ccc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3nccc(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c3cc(-c4c(F)cccc4F)ccc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(-c4c(F)cccc4F)ccc32)cc1.Cc1nccc(Cl)n1.Clc1ccnc(Cl)n1.Fc1cccc(F)c1-c1ccc2c(c1)C(c1nccc(N[C@@H]3CCCNC3)n1)=CC2.
What is the InChIKey of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-2-methylpyrimidine;3-(4-chloropyrimidin-2-yl)-5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindole;2,4-dichloropyrimidine;2-[6-(2,6-difluorophenyl)-3H-inden-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;5-(2,6-difluorophenyl)-3-iodo-1-(4-methylphenyl)sulfonylindole?
The InChIKey is UQUNADRTBHNRJZ-NAFFMCCBSA-N. The full InChI is InChI=1S/C35H35F2N5O4S.C25H16ClF2N3O2S.C24H22F2N4.C21H14F2INO2S.C10H20N2O2.C5H5ClN2.C4H2Cl2N2/c1-22-10-13-25(14-11-22)47(44,45)42-21-27(26-19-23(12-15-30(26)42)32-28(36)8-5-9-29(32)37)33-38-17-16-31(40-33)39-24-7-6-18-41(20-24)34(43)46-35(2,3)4;1-15-5-8-17(9-6-15)34(32,33)31-14-19(25-29-12-11-23(26)30-25)18-13-16(7-10-22(18)31)24-20(27)3-2-4-21(24)28;25-20-4-1-5-21(26)23(20)16-7-6-15-8-9-18(19(15)13-16)24-28-12-10-22(30-24)29-17-3-2-11-27-14-17;1-13-5-8-15(9-6-13)28(26,27)25-12-19(24)16-11-14(7-10-20(16)25)21-17(22)3-2-4-18(21)23;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;1-4-7-3-2-5(6)8-4;5-3-1-2-7-4(6)8-3/h5,8-17,19,21,24H,6-7,18,20H2,1-4H3,(H,38,39,40);2-14H,1H3;1,4-7,9-10,12-13,17,27H,2-3,8,11,14H2,(H,28,29,30);2-12H,1H3;8H,4-7,11H2,1-3H3;2-3H,1H3;1-2H/t24-;;17-;;8-;;/m1.1.1../s1.
What are the key properties of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-2-methylpyrimidine;3-(4-chloropyrimidin-2-yl)-5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindole;2,4-dichloropyrimidine;2-[6-(2,6-difluorophenyl)-3H-inden-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;5-(2,6-difluorophenyl)-3-iodo-1-(4-methylphenyl)sulfonylindole?
tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-2-methylpyrimidine;3-(4-chloropyrimidin-2-yl)-5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindole;2,4-dichloropyrimidine;2-[6-(2,6-difluorophenyl)-3H-inden-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;5-(2,6-difluorophenyl)-3-iodo-1-(4-methylphenyl)sulfonylindole has a molecular weight of 2547.30 g/mol, XLogP of 28.52, 17 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-2-methylpyrimidine;3-(4-chloropyrimidin-2-yl)-5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindole;2,4-dichloropyrimidine;2-[6-(2,6-difluorophenyl)-3H-inden-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;5-(2,6-difluorophenyl)-3-iodo-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 161167957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).