(3S)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-methylsulfinylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine;(3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile

C74H83F3N14O11S3 — CID 159531579

About (3S)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-methylsulfinylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine;(3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile

(3S)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-methylsulfinylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine;(3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile (PubChem CID 159531579) has the molecular formula C74H83F3N14O11S3 and a molecular weight of 1497.76 g/mol. Its IUPAC name is (3S)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-methylsulfinylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine;(3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile.

Molecular Properties

• Compound Name: (3S)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-methylsulfinylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine;(3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile
• PubChem CID: 159531579
• Molecular Formula: C74H83F3N14O11S3
• Molecular Weight: 1497.76 g/mol
• Exact Mass: 1496.55
• IUPAC Name: (3S)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-methylsulfinylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine;(3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile
• SMILES: CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2c[nH]c3ncc(F)cc23)n1.CC(C)(C)[C@@H](N)CC(=O)O.CCC#N.Cc1ccc(S(=O)(=O)n2cc(-c3nccc(C[C@H](CC(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3nccc(S(C)=O)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C26H27FN4O4S.C19H15FN4O3S2.C19H21FN4O2.C7H15NO2.C3H5N/c1-16-5-7-20(8-6-16)36(34,35)31-15-22(21-13-18(27)14-29-25(21)31)24-28-10-9-19(30-24)11-17(12-23(32)33)26(2,3)4;1-12-3-5-14(6-4-12)29(26,27)24-11-16(15-9-13(20)10-22-19(15)24)18-21-8-7-17(23-18)28(2)25;1-19(2,3)11(7-16(25)26)6-13-4-5-21-18(24-13)15-10-23-17-14(15)8-12(20)9-22-17;1-7(2,3)5(8)4-6(9)10;1-2-3-4/h5-10,13-15,17H,11-12H2,1-4H3,(H,32,33);3-11H,1-2H3;4-5,8-11H,6-7H2,1-3H3,(H,22,23)(H,25,26);5H,4,8H2,1-3H3,(H,9,10);2H2,1H3/t17-;;11-;5-;/m1.10./s1
• InChIKey: MDBHNTKNAXDXBS-NPHGKYTCSA-N
• XLogP: 13.37
• TPSA: 388.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1497.76
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-methylsulfinylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine;(3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile?

The IUPAC name of (3S)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-methylsulfinylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine;(3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile (CID 159531579) is (3S)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-methylsulfinylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine;(3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile.

What is the SMILES notation for (3S)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-methylsulfinylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine;(3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile?

The canonical SMILES for (3S)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-methylsulfinylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine;(3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile is CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2c[nH]c3ncc(F)cc23)n1.CC(C)(C)[C@@H](N)CC(=O)O.CCC#N.Cc1ccc(S(=O)(=O)n2cc(-c3nccc(C[C@H](CC(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3nccc(S(C)=O)n3)c3cc(F)cnc32)cc1.

What is the InChIKey of (3S)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-methylsulfinylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine;(3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile?

The InChIKey is MDBHNTKNAXDXBS-NPHGKYTCSA-N. The full InChI is InChI=1S/C26H27FN4O4S.C19H15FN4O3S2.C19H21FN4O2.C7H15NO2.C3H5N/c1-16-5-7-20(8-6-16)36(34,35)31-15-22(21-13-18(27)14-29-25(21)31)24-28-10-9-19(30-24)11-17(12-23(32)33)26(2,3)4;1-12-3-5-14(6-4-12)29(26,27)24-11-16(15-9-13(20)10-22-19(15)24)18-21-8-7-17(23-18)28(2)25;1-19(2,3)11(7-16(25)26)6-13-4-5-21-18(24-13)15-10-23-17-14(15)8-12(20)9-22-17;1-7(2,3)5(8)4-6(9)10;1-2-3-4/h5-10,13-15,17H,11-12H2,1-4H3,(H,32,33);3-11H,1-2H3;4-5,8-11H,6-7H2,1-3H3,(H,22,23)(H,25,26);5H,4,8H2,1-3H3,(H,9,10);2H2,1H3/t17-;;11-;5-;/m1.10./s1.

What are the key properties of (3S)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-methylsulfinylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine;(3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile?

(3S)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-methylsulfinylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine;(3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile has a molecular weight of 1497.76 g/mol, XLogP of 13.37, 18 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-methylsulfinylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine;(3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile is sourced from PubChem (CID 159531579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).