(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-methylbenzenesulfonic acid

C65H72BClF4N8O13S3 — CID 158065306

About (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-methylbenzenesulfonic acid

(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-methylbenzenesulfonic acid (PubChem CID 158065306) has the molecular formula C65H72BClF4N8O13S3 and a molecular weight of 1391.79 g/mol. Its IUPAC name is (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-methylbenzenesulfonic acid
• PubChem CID: 158065306
• Molecular Formula: C65H72BClF4N8O13S3
• Molecular Weight: 1391.79 g/mol
• Exact Mass: 1390.41
• IUPAC Name: (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-methylbenzenesulfonic acid
• SMILES: CC(C)(C)[C@@H](CC(=O)O)Cc1nc(Cl)ncc1F.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H](CC(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C26H26F2N4O4S.C20H22BFN2O4S.C12H16ClFN2O2.C7H8O3S/c1-15-5-7-18(8-6-15)37(35,36)32-14-20(19-11-17(27)12-30-25(19)32)24-29-13-21(28)22(31-24)9-16(10-23(33)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)7(5-10(17)18)4-9-8(14)6-15-11(13)16-9;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,11-14,16H,9-10H2,1-4H3,(H,33,34);6-12H,1-5H3;6-7H,4-5H2,1-3H3,(H,17,18);2-5H,1H3,(H,8,9,10)/t16-;;7-;/m1.1./s1
• InChIKey: PZWFDVVISGNJBL-SWRZFBJVSA-N
• XLogP: 12.21
• TPSA: 302.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.79
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-methylbenzenesulfonic acid?

The IUPAC name of (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-methylbenzenesulfonic acid (CID 158065306) is (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-methylbenzenesulfonic acid.

What is the SMILES notation for (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-methylbenzenesulfonic acid?

The canonical SMILES for (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-methylbenzenesulfonic acid is CC(C)(C)[C@@H](CC(=O)O)Cc1nc(Cl)ncc1F.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H](CC(=O)O)C(C)(C)C)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 (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-methylbenzenesulfonic acid?

The InChIKey is PZWFDVVISGNJBL-SWRZFBJVSA-N. The full InChI is InChI=1S/C26H26F2N4O4S.C20H22BFN2O4S.C12H16ClFN2O2.C7H8O3S/c1-15-5-7-18(8-6-15)37(35,36)32-14-20(19-11-17(27)12-30-25(19)32)24-29-13-21(28)22(31-24)9-16(10-23(33)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)7(5-10(17)18)4-9-8(14)6-15-11(13)16-9;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,11-14,16H,9-10H2,1-4H3,(H,33,34);6-12H,1-5H3;6-7H,4-5H2,1-3H3,(H,17,18);2-5H,1H3,(H,8,9,10)/t16-;;7-;/m1.1./s1.

What are the key properties of (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-methylbenzenesulfonic acid?

(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-methylbenzenesulfonic acid has a molecular weight of 1391.79 g/mol, XLogP of 12.21, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 158065306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).