tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C103H108BClF8N20O15S7 — CID 161469663

About tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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 161469663) has the molecular formula C103H108BClF8N20O15S7 and a molecular weight of 2288.84 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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: tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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: 161469663
• Molecular Formula: C103H108BClF8N20O15S7
• Molecular Weight: 2288.84 g/mol
• Exact Mass: 2286.60
• IUPAC Name: tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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)OC(=O)N[C@@H]1CCC[C@H](N)C1.CSc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F.CSc1nc(Cl)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@@H](NC(=O)OC(C)(C)C)C4)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)=O)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C29H32F2N6O4S.C20H22BFN2O4S.C19H14F2N4O3S2.C19H14F2N4O2S2.C11H22N2O2.C5H4ClFN2S/c1-17-8-10-21(11-9-17)42(39,40)37-16-23(22-12-18(30)14-33-27(22)37)25-32-15-24(31)26(36-25)34-19-6-5-7-20(13-19)35-28(38)41-29(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;1-11-3-5-13(6-4-11)30(27,28)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)29(2)26;1-11-3-5-13(6-4-11)29(26,27)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)28-2;1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9;1-10-4-3(7)2-8-5(6)9-4/h8-12,14-16,19-20H,5-7,13H2,1-4H3,(H,35,38)(H,32,34,36);6-12H,1-5H3;3-10H,1-2H3;3-10H,1-2H3;8-9H,4-7,12H2,1-3H3,(H,13,14);2H,1H3/t19?,20-;;;;8-,9+;/m1...0./s1
• InChIKey: WCXFFDSCIOUUED-DERSFAPUSA-N
• XLogP: 19.45
• TPSA: 461.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 19
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2288.84
LogP ≤ 5	19.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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 tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 161469663) is tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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 tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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 tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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)OC(=O)N[C@@H]1CCC[C@H](N)C1.CSc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F.CSc1nc(Cl)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@@H](NC(=O)OC(C)(C)C)C4)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)=O)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.

What is the InChIKey of tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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 WCXFFDSCIOUUED-DERSFAPUSA-N. The full InChI is InChI=1S/C29H32F2N6O4S.C20H22BFN2O4S.C19H14F2N4O3S2.C19H14F2N4O2S2.C11H22N2O2.C5H4ClFN2S/c1-17-8-10-21(11-9-17)42(39,40)37-16-23(22-12-18(30)14-33-27(22)37)25-32-15-24(31)26(36-25)34-19-6-5-7-20(13-19)35-28(38)41-29(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;1-11-3-5-13(6-4-11)30(27,28)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)29(2)26;1-11-3-5-13(6-4-11)29(26,27)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)28-2;1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9;1-10-4-3(7)2-8-5(6)9-4/h8-12,14-16,19-20H,5-7,13H2,1-4H3,(H,35,38)(H,32,34,36);6-12H,1-5H3;3-10H,1-2H3;3-10H,1-2H3;8-9H,4-7,12H2,1-3H3,(H,13,14);2H,1H3/t19?,20-;;;;8-,9+;/m1...0./s1.

What are the key properties of tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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 2288.84 g/mol, XLogP of 19.45, 19 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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 161469663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).