(3R)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile

C95H96F3N17O7S — CID 158987546

About (3R)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile

(3R)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile (PubChem CID 158987546) has the molecular formula C95H96F3N17O7S and a molecular weight of 1676.99 g/mol. Its IUPAC name is (3R)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile.

Molecular Properties

• Compound Name: (3R)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile
• PubChem CID: 158987546
• Molecular Formula: C95H96F3N17O7S
• Molecular Weight: 1676.99 g/mol
• Exact Mass: 1675.74
• IUPAC Name: (3R)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile
• SMILES: CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2[nH]nc3ncc(F)cc23)n1.CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1.CC(C)(C)[C@H](N)CC(=O)O.CCC#N.CS(=O)c1ccnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1
• InChI: InChI=1S/C37H34FN5O2.C30H22FN5OS.C18H20FN5O2.C7H15NO2.C3H5N/c1-36(2,3)28(22-32(44)45)21-30-19-20-39-34(41-30)33-31-23-29(38)24-40-35(31)43(42-33)37(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;1-38(37)26-17-18-32-28(34-26)27-25-19-24(31)20-33-29(25)36(35-27)30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-18(2,3)10(7-14(25)26)6-12-4-5-20-17(22-12)15-13-8-11(19)9-21-16(13)24-23-15;1-7(2,3)5(8)4-6(9)10;1-2-3-4/h4-20,23-24,28H,21-22H2,1-3H3,(H,44,45);2-20H,1H3;4-5,8-10H,6-7H2,1-3H3,(H,25,26)(H,21,23,24);5H,4,8H2,1-3H3,(H,9,10);2H2,1H3/t28-;;10-;5-;/m1.11./s1
• InChIKey: JPTGXYNTUIUEGL-BSEGEGFASA-N
• XLogP: 18.14
• TPSA: 359.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1676.99
LogP ≤ 5	18.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile (CID 158987546) is (3R)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile.

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

The canonical SMILES for (3R)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile is CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2[nH]nc3ncc(F)cc23)n1.CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1.CC(C)(C)[C@H](N)CC(=O)O.CCC#N.CS(=O)c1ccnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1.

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

The InChIKey is JPTGXYNTUIUEGL-BSEGEGFASA-N. The full InChI is InChI=1S/C37H34FN5O2.C30H22FN5OS.C18H20FN5O2.C7H15NO2.C3H5N/c1-36(2,3)28(22-32(44)45)21-30-19-20-39-34(41-30)33-31-23-29(38)24-40-35(31)43(42-33)37(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;1-38(37)26-17-18-32-28(34-26)27-25-19-24(31)20-33-29(25)36(35-27)30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-18(2,3)10(7-14(25)26)6-12-4-5-20-17(22-12)15-13-8-11(19)9-21-16(13)24-23-15;1-7(2,3)5(8)4-6(9)10;1-2-3-4/h4-20,23-24,28H,21-22H2,1-3H3,(H,44,45);2-20H,1H3;4-5,8-10H,6-7H2,1-3H3,(H,25,26)(H,21,23,24);5H,4,8H2,1-3H3,(H,9,10);2H2,1H3/t28-;;10-;5-;/m1.11./s1.

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

(3R)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile has a molecular weight of 1676.99 g/mol, XLogP of 18.14, 22 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;propanenitrile is sourced from PubChem (CID 158987546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).