N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-phenylpropan-2-yl]-methylboronamidic acid;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)-methylsulfonylamino]-3-phenylpropan-2-yl]-methylboronamidic acid;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane;methanesulfonyl chloride;phenylboronic acid

C90H120B4Br2Cl3N13O14S3 — CID 157279990

IUPACN-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-phenylpropan-2-yl]-methylboronamidic acid;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)-methylsulfonylamino]-3-phenylpropan-2-yl]-methylboronamidic acid;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane;methanesulfonyl chloride;phenylboronic acid
SMILESC.C.C.C.CB(O)N[C@@H](Cc1ccccc1)CN(c1cnc(Cl)c(Br)c1)S(C)(=O)=O.CB(O)N[C@H](CNc1cnc(Cl)c(Br)c1)Cc1ccccc1.CS(=O)(=O)Cl.Cc1[nH]nc2ccc(-c3cc(N(C[C@@H](N)Cc4ccccc4)S(C)(=O)=O)cnc3-c3ccccc3)cc12.Cc1nn(C(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.OB(O)c1ccccc1
InChIInChI=1S/C29H29N5O2S.C19H27BN2O4.C16H20BBrClN3O3S.C15H18BBrClN3O.C6H7BO2.CH3ClO2S.4CH4/c1-20-26-16-23(13-14-28(26)33-32-20)27-17-25(18-31-29(27)22-11-7-4-8-12-22)34(37(2,35)36)19-24(30)15-21-9-5-3-6-10-21;1-12-14-11-13(20-25-18(5,6)19(7,8)26-20)9-10-15(14)22(21-12)16(23)24-17(2,3)4;1-17(23)21-13(8-12-6-4-3-5-7-12)11-22(26(2,24)25)14-9-15(18)16(19)20-10-14;1-16(22)21-13(7-11-5-3-2-4-6-11)10-19-12-8-14(17)15(18)20-9-12;8-7(9)6-4-2-1-3-5-6;1-5(2,3)4;;;;/h3-14,16-18,24H,15,19,30H2,1-2H3,(H,32,33);9-11H,1-8H3;3-7,9-10,13,21,23H,8,11H2,1-2H3;2-6,8-9,13,19,21-22H,7,10H2,1H3;1-5,8-9H;1H3;4*1H4/t24-;;2*13-;;;;;;/m0.00....../s1
InChIKeyAZNZBBUHDURIJK-CWCMZKHESA-N
MW2013.64 g/mol
LogP16.25
Rot. Bonds25

About N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-phenylpropan-2-yl]-methylboronamidic acid;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)-methylsulfonylamino]-3-phenylpropan-2-yl]-methylboronamidic acid;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane;methanesulfonyl chloride;phenylboronic acid

N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-phenylpropan-2-yl]-methylboronamidic acid;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)-methylsulfonylamino]-3-phenylpropan-2-yl]-methylboronamidic acid;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane;methanesulfonyl chloride;phenylboronic acid (PubChem CID 157279990) has the molecular formula C90H120B4Br2Cl3N13O14S3 and a molecular weight of 2013.64 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-phenylpropan-2-yl]-methylboronamidic acid;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)-methylsulfonylamino]-3-phenylpropan-2-yl]-methylboronamidic acid;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane;methanesulfonyl chloride;phenylboronic acid.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-phenylpropan-2-yl]-methylboronamidic acid;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)-methylsulfonylamino]-3-phenylpropan-2-yl]-methylboronamidic acid;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane;methanesulfonyl chloride;phenylboronic acid
PubChem CID157279990
Molecular FormulaC90H120B4Br2Cl3N13O14S3
Molecular Weight2013.64 g/mol
Exact Mass2009.60
IUPAC NameN-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-phenylpropan-2-yl]-methylboronamidic acid;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)-methylsulfonylamino]-3-phenylpropan-2-yl]-methylboronamidic acid;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane;methanesulfonyl chloride;phenylboronic acid
SMILESC.C.C.C.CB(O)N[C@@H](Cc1ccccc1)CN(c1cnc(Cl)c(Br)c1)S(C)(=O)=O.CB(O)N[C@H](CNc1cnc(Cl)c(Br)c1)Cc1ccccc1.CS(=O)(=O)Cl.Cc1[nH]nc2ccc(-c3cc(N(C[C@@H](N)Cc4ccccc4)S(C)(=O)=O)cnc3-c3ccccc3)cc12.Cc1nn(C(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.OB(O)c1ccccc1
InChIInChI=1S/C29H29N5O2S.C19H27BN2O4.C16H20BBrClN3O3S.C15H18BBrClN3O.C6H7BO2.CH3ClO2S.4CH4/c1-20-26-16-23(13-14-28(26)33-32-20)27-17-25(18-31-29(27)22-11-7-4-8-12-22)34(37(2,35)36)19-24(30)15-21-9-5-3-6-10-21;1-12-14-11-13(20-25-18(5,6)19(7,8)26-20)9-10-15(14)22(21-12)16(23)24-17(2,3)4;1-17(23)21-13(8-12-6-4-3-5-7-12)11-22(26(2,24)25)14-9-15(18)16(19)20-10-14;1-16(22)21-13(7-11-5-3-2-4-6-11)10-19-12-8-14(17)15(18)20-9-12;8-7(9)6-4-2-1-3-5-6;1-5(2,3)4;;;;/h3-14,16-18,24H,15,19,30H2,1-2H3,(H,32,33);9-11H,1-8H3;3-7,9-10,13,21,23H,8,11H2,1-2H3;2-6,8-9,13,19,21-22H,7,10H2,1H3;1-5,8-9H;1H3;4*1H4/t24-;;2*13-;;;;;;/m0.00....../s1
InChIKeyAZNZBBUHDURIJK-CWCMZKHESA-N
XLogP16.25
TPSA381.86 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002013.64
LogP ≤ 516.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-phenylpropan-2-yl]-methylboronamidic acid;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)-methylsulfonylamino]-3-phenylpropan-2-yl]-methylboronamidic acid;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane;methanesulfonyl chloride;phenylboronic acid with MolForge

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Related Compounds

3-bromo-2-chloropyridine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;methane;palladium;tetrakis(triphenylphosphane)
CID 157704518
tert-butyl 5-bromoindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)
CID 159157612
tert-butyl 5-bromoindazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane)
CID 159904724
tert-butyl 6-bromopyrazolo[4,5-b]pyridine-1-carboxylate;6-(2-chloro-3-pyridinyl)-1H-pyrazolo[4,5-b]pyridine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)
CID 159981488
3-bromo-2-chloropyridine;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;5-(2-chloro-3-pyridinyl)-1H-indazole;palladium;tetrakis(triphenylphosphane)
CID 160828162
CID 161075509
CID 161075509
tert-butyl 6-bromopyrazolo[4,5-b]pyridine-1-carboxylate;6-(2-chloro-3-pyridinyl)-1H-pyrazolo[4,5-b]pyridine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;palladium;tetrakis(triphenylphosphane)
CID 161692610
CID 161725414
CID 161725414

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-phenylpropan-2-yl]-methylboronamidic acid;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)-methylsulfonylamino]-3-phenylpropan-2-yl]-methylboronamidic acid;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane;methanesulfonyl chloride;phenylboronic acid?
The IUPAC name of N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-phenylpropan-2-yl]-methylboronamidic acid;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)-methylsulfonylamino]-3-phenylpropan-2-yl]-methylboronamidic acid;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane;methanesulfonyl chloride;phenylboronic acid (CID 157279990) is N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-phenylpropan-2-yl]-methylboronamidic acid;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)-methylsulfonylamino]-3-phenylpropan-2-yl]-methylboronamidic acid;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane;methanesulfonyl chloride;phenylboronic acid.
What is the SMILES notation for N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-phenylpropan-2-yl]-methylboronamidic acid;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)-methylsulfonylamino]-3-phenylpropan-2-yl]-methylboronamidic acid;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane;methanesulfonyl chloride;phenylboronic acid?
The canonical SMILES for N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-phenylpropan-2-yl]-methylboronamidic acid;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)-methylsulfonylamino]-3-phenylpropan-2-yl]-methylboronamidic acid;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane;methanesulfonyl chloride;phenylboronic acid is C.C.C.C.CB(O)N[C@@H](Cc1ccccc1)CN(c1cnc(Cl)c(Br)c1)S(C)(=O)=O.CB(O)N[C@H](CNc1cnc(Cl)c(Br)c1)Cc1ccccc1.CS(=O)(=O)Cl.Cc1[nH]nc2ccc(-c3cc(N(C[C@@H](N)Cc4ccccc4)S(C)(=O)=O)cnc3-c3ccccc3)cc12.Cc1nn(C(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.OB(O)c1ccccc1.
What is the InChIKey of N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-phenylpropan-2-yl]-methylboronamidic acid;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)-methylsulfonylamino]-3-phenylpropan-2-yl]-methylboronamidic acid;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane;methanesulfonyl chloride;phenylboronic acid?
The InChIKey is AZNZBBUHDURIJK-CWCMZKHESA-N. The full InChI is InChI=1S/C29H29N5O2S.C19H27BN2O4.C16H20BBrClN3O3S.C15H18BBrClN3O.C6H7BO2.CH3ClO2S.4CH4/c1-20-26-16-23(13-14-28(26)33-32-20)27-17-25(18-31-29(27)22-11-7-4-8-12-22)34(37(2,35)36)19-24(30)15-21-9-5-3-6-10-21;1-12-14-11-13(20-25-18(5,6)19(7,8)26-20)9-10-15(14)22(21-12)16(23)24-17(2,3)4;1-17(23)21-13(8-12-6-4-3-5-7-12)11-22(26(2,24)25)14-9-15(18)16(19)20-10-14;1-16(22)21-13(7-11-5-3-2-4-6-11)10-19-12-8-14(17)15(18)20-9-12;8-7(9)6-4-2-1-3-5-6;1-5(2,3)4;;;;/h3-14,16-18,24H,15,19,30H2,1-2H3,(H,32,33);9-11H,1-8H3;3-7,9-10,13,21,23H,8,11H2,1-2H3;2-6,8-9,13,19,21-22H,7,10H2,1H3;1-5,8-9H;1H3;4*1H4/t24-;;2*13-;;;;;;/m0.00....../s1.
What are the key properties of N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-phenylpropan-2-yl]-methylboronamidic acid;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)-methylsulfonylamino]-3-phenylpropan-2-yl]-methylboronamidic acid;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane;methanesulfonyl chloride;phenylboronic acid?
N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-phenylpropan-2-yl]-methylboronamidic acid;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)-methylsulfonylamino]-3-phenylpropan-2-yl]-methylboronamidic acid;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane;methanesulfonyl chloride;phenylboronic acid has a molecular weight of 2013.64 g/mol, XLogP of 16.25, 25 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-phenylpropan-2-yl]-methylboronamidic acid;N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)-methylsulfonylamino]-3-phenylpropan-2-yl]-methylboronamidic acid;tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane;methanesulfonyl chloride;phenylboronic acid is sourced from PubChem (CID 157279990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).