4-(2-cyclopropylethynyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethynylcyclopropane;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C85H77BF3IN22O5 — CID 157353653

About 4-(2-cyclopropylethynyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethynylcyclopropane;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

4-(2-cyclopropylethynyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethynylcyclopropane;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 157353653) has the molecular formula C85H77BF3IN22O5 and a molecular weight of 1681.41 g/mol. Its IUPAC name is 4-(2-cyclopropylethynyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethynylcyclopropane;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: 4-(2-cyclopropylethynyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethynylcyclopropane;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 157353653
• Molecular Formula: C85H77BF3IN22O5
• Molecular Weight: 1681.41 g/mol
• Exact Mass: 1680.55
• IUPAC Name: 4-(2-cyclopropylethynyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethynylcyclopropane;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: C#CC1CC1.CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(-c3ccn[nH]3)c21.CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(C#CC3CC3)c21.CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(I)c21.CC1(C)OB(c2ccn[nH]2)OC1(C)C
• InChI: InChI=1S/C26H21FN6O.C24H19FN8O.C21H16FIN6O.C9H15BN2O2.C5H6/c1-26(2)20-19(12-11-15-9-10-15)29-23(30-22(20)31-25(26)34)21-17-7-5-13-28-24(17)33(32-21)14-16-6-3-4-8-18(16)27;1-24(2)17-19(16-9-11-27-31-16)28-21(29-20(17)30-23(24)34)18-14-7-5-10-26-22(14)33(32-18)12-13-6-3-4-8-15(13)25;1-21(2)14-16(23)25-18(26-17(14)27-20(21)30)15-12-7-5-9-24-19(12)29(28-15)10-11-6-3-4-8-13(11)22;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-2-5-3-4-5/h3-8,13,15H,9-10,14H2,1-2H3,(H,29,30,31,34);3-11H,12H2,1-2H3,(H,27,31)(H,28,29,30,34);3-9H,10H2,1-2H3,(H,25,26,27,30);5-6H,1-4H3,(H,11,12);1,5H,3-4H2
• InChIKey: BHVBHOHBAYDMRK-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 332.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1681.41
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropylethynyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethynylcyclopropane;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of 4-(2-cyclopropylethynyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethynylcyclopropane;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 157353653) is 4-(2-cyclopropylethynyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethynylcyclopropane;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

What is the SMILES notation for 4-(2-cyclopropylethynyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethynylcyclopropane;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The canonical SMILES for 4-(2-cyclopropylethynyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethynylcyclopropane;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is C#CC1CC1.CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(-c3ccn[nH]3)c21.CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(C#CC3CC3)c21.CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(I)c21.CC1(C)OB(c2ccn[nH]2)OC1(C)C.

What is the InChIKey of 4-(2-cyclopropylethynyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethynylcyclopropane;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The InChIKey is BHVBHOHBAYDMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O.C24H19FN8O.C21H16FIN6O.C9H15BN2O2.C5H6/c1-26(2)20-19(12-11-15-9-10-15)29-23(30-22(20)31-25(26)34)21-17-7-5-13-28-24(17)33(32-21)14-16-6-3-4-8-18(16)27;1-24(2)17-19(16-9-11-27-31-16)28-21(29-20(17)30-23(24)34)18-14-7-5-10-26-22(14)33(32-18)12-13-6-3-4-8-15(13)25;1-21(2)14-16(23)25-18(26-17(14)27-20(21)30)15-12-7-5-9-24-19(12)29(28-15)10-11-6-3-4-8-13(11)22;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-2-5-3-4-5/h3-8,13,15H,9-10,14H2,1-2H3,(H,29,30,31,34);3-11H,12H2,1-2H3,(H,27,31)(H,28,29,30,34);3-9H,10H2,1-2H3,(H,25,26,27,30);5-6H,1-4H3,(H,11,12);1,5H,3-4H2.

What are the key properties of 4-(2-cyclopropylethynyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethynylcyclopropane;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

4-(2-cyclopropylethynyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethynylcyclopropane;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 1681.41 g/mol, XLogP of 13.41, 11 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-cyclopropylethynyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethynylcyclopropane;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 157353653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).