(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 3-aminopropanoate;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-5-oxopentanoate;tert-butyl 5-oxo-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate;deuterio(fluoro)methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C148H173B2BrF7N7O28S4 — CID 161126181

About (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 3-aminopropanoate;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-5-oxopentanoate;tert-butyl 5-oxo-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate;deuterio(fluoro)methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 3-aminopropanoate;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-5-oxopentanoate;tert-butyl 5-oxo-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate;deuterio(fluoro)methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 161126181) has the molecular formula C148H173B2BrF7N7O28S4 and a molecular weight of 2861.82 g/mol. Its IUPAC name is (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 3-aminopropanoate;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-5-oxopentanoate;tert-butyl 5-oxo-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate;deuterio(fluoro)methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

• Compound Name: (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 3-aminopropanoate;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-5-oxopentanoate;tert-butyl 5-oxo-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate;deuterio(fluoro)methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• PubChem CID: 161126181
• Molecular Formula: C148H173B2BrF7N7O28S4
• Molecular Weight: 2861.82 g/mol
• Exact Mass: 2859.05
• IUPAC Name: (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 3-aminopropanoate;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-5-oxopentanoate;tert-butyl 5-oxo-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate;deuterio(fluoro)methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• SMILES: CC(C)(C)OC(=O)CCCC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC(C)(C)OC(=O)CCN.CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(C(=O)CCCC(=O)C[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(C(=O)CCCC(=O)OC(C)(C)C)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(Br)cc32)c1F.[2H]CF
• InChI: InChI=1S/C53H56F2N4O8S2.C34H35F2NO6S.C21H31BO5.C19H16BrF2NO3S.C13H17BO4.C7H15NO2.CH3F/c1-6-22-69(66,67)29-36-18-20-43(54)47(48(36)55)49(63)40-19-21-44-41(40)23-37(27-56-44)33-14-16-34(17-15-33)46(62)9-7-8-38(60)24-42(53(3,4)5)52(65)59-28-39(61)25-45(59)51(64)57-26-32-10-12-35(13-11-32)50-31(2)58-30-68-50;1-5-17-44(41,42)20-23-13-15-27(35)31(32(23)36)33(40)25-14-16-28-26(25)18-24(19-37-28)21-9-11-22(12-10-21)29(38)7-6-8-30(39)43-34(2,3)4;1-19(2,3)25-18(24)10-8-9-17(23)15-11-13-16(14-12-15)22-26-20(4,5)21(6,7)27-22;1-2-7-27(25,26)10-11-3-5-15(21)17(18(11)22)19(24)13-4-6-16-14(13)8-12(20)9-23-16;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;1-7(2,3)10-6(9)4-5-8;1-2/h10-20,23,27,30,39,42,45,61H,6-9,21-22,24-26,28-29H2,1-5H3,(H,57,64);9-15,18-19H,5-8,16-17,20H2,1-4H3;11-14H,8-10H2,1-7H3;3-5,8-9H,2,6-7,10H2,1H3;5-8H,1-4H3,(H,15,16);4-5,8H2,1-3H3;1H3/t39-,42-,45+;;;;;;/m1....../s1/i;;;;;;1D
• InChIKey: ULOXKSHVGBKEEE-RQJFJGEWSA-N
• XLogP: 26.62
• TPSA: 522.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 47
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2861.82
LogP ≤ 5	26.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 3-aminopropanoate;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-5-oxopentanoate;tert-butyl 5-oxo-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate;deuterio(fluoro)methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

The IUPAC name of (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 3-aminopropanoate;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-5-oxopentanoate;tert-butyl 5-oxo-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate;deuterio(fluoro)methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 161126181) is (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 3-aminopropanoate;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-5-oxopentanoate;tert-butyl 5-oxo-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate;deuterio(fluoro)methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

What is the SMILES notation for (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 3-aminopropanoate;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-5-oxopentanoate;tert-butyl 5-oxo-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate;deuterio(fluoro)methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

The canonical SMILES for (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 3-aminopropanoate;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-5-oxopentanoate;tert-butyl 5-oxo-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate;deuterio(fluoro)methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is CC(C)(C)OC(=O)CCCC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CC(C)(C)OC(=O)CCN.CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(C(=O)CCCC(=O)C[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(C(=O)CCCC(=O)OC(C)(C)C)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(Br)cc32)c1F.[2H]CF.

What is the InChIKey of (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 3-aminopropanoate;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-5-oxopentanoate;tert-butyl 5-oxo-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate;deuterio(fluoro)methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

The InChIKey is ULOXKSHVGBKEEE-RQJFJGEWSA-N. The full InChI is InChI=1S/C53H56F2N4O8S2.C34H35F2NO6S.C21H31BO5.C19H16BrF2NO3S.C13H17BO4.C7H15NO2.CH3F/c1-6-22-69(66,67)29-36-18-20-43(54)47(48(36)55)49(63)40-19-21-44-41(40)23-37(27-56-44)33-14-16-34(17-15-33)46(62)9-7-8-38(60)24-42(53(3,4)5)52(65)59-28-39(61)25-45(59)51(64)57-26-32-10-12-35(13-11-32)50-31(2)58-30-68-50;1-5-17-44(41,42)20-23-13-15-27(35)31(32(23)36)33(40)25-14-16-28-26(25)18-24(19-37-28)21-9-11-22(12-10-21)29(38)7-6-8-30(39)43-34(2,3)4;1-19(2,3)25-18(24)10-8-9-17(23)15-11-13-16(14-12-15)22-26-20(4,5)21(6,7)27-22;1-2-7-27(25,26)10-11-3-5-15(21)17(18(11)22)19(24)13-4-6-16-14(13)8-12(20)9-23-16;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;1-7(2,3)10-6(9)4-5-8;1-2/h10-20,23,27,30,39,42,45,61H,6-9,21-22,24-26,28-29H2,1-5H3,(H,57,64);9-15,18-19H,5-8,16-17,20H2,1-4H3;11-14H,8-10H2,1-7H3;3-5,8-9H,2,6-7,10H2,1H3;5-8H,1-4H3,(H,15,16);4-5,8H2,1-3H3;1H3/t39-,42-,45+;;;;;;/m1....../s1/i;;;;;;1D.

What are the key properties of (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 3-aminopropanoate;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-5-oxopentanoate;tert-butyl 5-oxo-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate;deuterio(fluoro)methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 3-aminopropanoate;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-5-oxopentanoate;tert-butyl 5-oxo-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate;deuterio(fluoro)methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid has a molecular weight of 2861.82 g/mol, XLogP of 26.62, 47 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 3-aminopropanoate;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-5-oxopentanoate;tert-butyl 5-oxo-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate;deuterio(fluoro)methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 161126181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).