(2S)-2-amino-3,3-dimethylbutan-1-ol;(2S)-2-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C119H131BClF8N21O17S6 — CID 162089133

About (2S)-2-amino-3,3-dimethylbutan-1-ol;(2S)-2-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

(2S)-2-amino-3,3-dimethylbutan-1-ol;(2S)-2-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 162089133) has the molecular formula C119H131BClF8N21O17S6 and a molecular weight of 2518.14 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethylbutan-1-ol;(2S)-2-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: (2S)-2-amino-3,3-dimethylbutan-1-ol;(2S)-2-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• PubChem CID: 162089133
• Molecular Formula: C119H131BClF8N21O17S6
• Molecular Weight: 2518.14 g/mol
• Exact Mass: 2515.80
• IUPAC Name: (2S)-2-amino-3,3-dimethylbutan-1-ol;(2S)-2-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• SMILES: CC(C)(C)[C@H](N)CO.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.[C-]#[N+]c1cc(F)c(N[C@H](CO)C(C)(C)C)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(N[C@H](CO)C(C)(C)C)nc1Cl.[C-]#[N+]c1cc(F)c(N[C@H](COS(C)(=O)=O)C(C)(C)C)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(N[C@H](CSC(C)=O)C(C)(C)C)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12
• InChI: InChI=1S/C28H27F2N5O3S2.C27H27F2N5O5S2.C26H25F2N5O3S.C20H22BFN2O4S.C12H15ClFN3O.C6H15NO/c1-16-7-9-19(10-8-16)40(37,38)35-14-21(20-11-18(29)13-32-27(20)35)25-23(31-6)12-22(30)26(34-25)33-24(28(3,4)5)15-39-17(2)36;1-16-7-9-18(10-8-16)41(37,38)34-14-20(19-11-17(28)13-31-26(19)34)24-22(30-5)12-21(29)25(33-24)32-23(27(2,3)4)15-39-40(6,35)36;1-15-6-8-17(9-7-15)37(35,36)33-13-19(18-10-16(27)12-30-25(18)33)23-21(29-5)11-20(28)24(32-23)31-22(14-34)26(2,3)4;1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-12(2,3)9(6-18)16-11-7(14)5-8(15-4)10(13)17-11;1-6(2,3)5(7)4-8/h7-14,24H,15H2,1-5H3,(H,33,34);7-14,23H,15H2,1-4,6H3,(H,32,33);6-13,22,34H,14H2,1-4H3,(H,31,32);6-12H,1-5H3;5,9,18H,6H2,1-3H3,(H,16,17);5,8H,4,7H2,1-3H3/t24-;23-;22-;;9-;5-/m111.11/s1
• InChIKey: ZDJBPZMMYZXXSB-NCCKDHMISA-N
• XLogP: 23.76
• TPSA: 490.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2518.14
LogP ≤ 5	23.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethylbutan-1-ol;(2S)-2-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The IUPAC name of (2S)-2-amino-3,3-dimethylbutan-1-ol;(2S)-2-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 162089133) is (2S)-2-amino-3,3-dimethylbutan-1-ol;(2S)-2-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for (2S)-2-amino-3,3-dimethylbutan-1-ol;(2S)-2-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for (2S)-2-amino-3,3-dimethylbutan-1-ol;(2S)-2-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is CC(C)(C)[C@H](N)CO.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.[C-]#[N+]c1cc(F)c(N[C@H](CO)C(C)(C)C)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(N[C@H](CO)C(C)(C)C)nc1Cl.[C-]#[N+]c1cc(F)c(N[C@H](COS(C)(=O)=O)C(C)(C)C)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(N[C@H](CSC(C)=O)C(C)(C)C)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.

What is the InChIKey of (2S)-2-amino-3,3-dimethylbutan-1-ol;(2S)-2-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The InChIKey is ZDJBPZMMYZXXSB-NCCKDHMISA-N. The full InChI is InChI=1S/C28H27F2N5O3S2.C27H27F2N5O5S2.C26H25F2N5O3S.C20H22BFN2O4S.C12H15ClFN3O.C6H15NO/c1-16-7-9-19(10-8-16)40(37,38)35-14-21(20-11-18(29)13-32-27(20)35)25-23(31-6)12-22(30)26(34-25)33-24(28(3,4)5)15-39-17(2)36;1-16-7-9-18(10-8-16)41(37,38)34-14-20(19-11-17(28)13-31-26(19)34)24-22(30-5)12-21(29)25(33-24)32-23(27(2,3)4)15-39-40(6,35)36;1-15-6-8-17(9-7-15)37(35,36)33-13-19(18-10-16(27)12-30-25(18)33)23-21(29-5)11-20(28)24(32-23)31-22(14-34)26(2,3)4;1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-12(2,3)9(6-18)16-11-7(14)5-8(15-4)10(13)17-11;1-6(2,3)5(7)4-8/h7-14,24H,15H2,1-5H3,(H,33,34);7-14,23H,15H2,1-4,6H3,(H,32,33);6-13,22,34H,14H2,1-4H3,(H,31,32);6-12H,1-5H3;5,9,18H,6H2,1-3H3,(H,16,17);5,8H,4,7H2,1-3H3/t24-;23-;22-;;9-;5-/m111.11/s1.

What are the key properties of (2S)-2-amino-3,3-dimethylbutan-1-ol;(2S)-2-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

(2S)-2-amino-3,3-dimethylbutan-1-ol;(2S)-2-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 2518.14 g/mol, XLogP of 23.76, 28 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3,3-dimethylbutan-1-ol;(2S)-2-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)amino]-3,3-dimethylbutan-1-ol;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutan-1-ol;S-[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] ethanethioate;[(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162089133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).