(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide

C81H79Br3N22O9 — CID 159000385

About (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide (PubChem CID 159000385) has the molecular formula C81H79Br3N22O9 and a molecular weight of 1744.38 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 159000385
• Molecular Formula: C81H79Br3N22O9
• Molecular Weight: 1744.38 g/mol
• Exact Mass: 1740.40
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](C)C[C@H]2C(=O)Nc2cccc(Br)n2)c2c(C)cc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](C)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](C)C[C@H]2C(=O)Nc2cccc(Br)n2)c2cnc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C28H28BrN7O3.C27H26BrN7O3.C26H25BrN8O3/c1-15-8-22(28(39)33-24-7-5-6-23(29)32-24)35(13-15)25(38)14-36-27-16(2)9-19(20-11-30-18(4)31-12-20)10-21(27)26(34-36)17(3)37;1-15-9-22(27(38)32-24-6-4-5-23(28)31-24)34(13-15)25(37)14-35-21-8-7-18(19-11-29-17(3)30-12-19)10-20(21)26(33-35)16(2)36;1-14-7-20(26(38)32-23-6-4-5-22(27)31-23)34(12-14)24(37)13-35-21-11-30-19(17-9-28-16(3)29-10-17)8-18(21)25(33-35)15(2)36/h5-7,9-12,15,22H,8,13-14H2,1-4H3,(H,32,33,39);4-8,10-12,15,22H,9,13-14H2,1-3H3,(H,31,32,38);4-6,8-11,14,20H,7,12-13H2,1-3H3,(H,31,32,38)/t2*15-,22+;14-,20+/m111/s1
• InChIKey: JRGQVIORWKTJSO-ALRXOUIJSA-N
• XLogP: 11.82
• TPSA: 381.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1744.38
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide (CID 159000385) is (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](C)C[C@H]2C(=O)Nc2cccc(Br)n2)c2c(C)cc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](C)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](C)C[C@H]2C(=O)Nc2cccc(Br)n2)c2cnc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide?

The InChIKey is JRGQVIORWKTJSO-ALRXOUIJSA-N. The full InChI is InChI=1S/C28H28BrN7O3.C27H26BrN7O3.C26H25BrN8O3/c1-15-8-22(28(39)33-24-7-5-6-23(29)32-24)35(13-15)25(38)14-36-27-16(2)9-19(20-11-30-18(4)31-12-20)10-21(27)26(34-36)17(3)37;1-15-9-22(27(38)32-24-6-4-5-23(28)31-24)34(13-15)25(37)14-35-21-8-7-18(19-11-29-17(3)30-12-19)10-20(21)26(33-35)16(2)36;1-14-7-20(26(38)32-23-6-4-5-22(27)31-23)34(12-14)24(37)13-35-21-11-30-19(17-9-28-16(3)29-10-17)8-18(21)25(33-35)15(2)36/h5-7,9-12,15,22H,8,13-14H2,1-4H3,(H,32,33,39);4-8,10-12,15,22H,9,13-14H2,1-3H3,(H,31,32,38);4-6,8-11,14,20H,7,12-13H2,1-3H3,(H,31,32,38)/t2*15-,22+;14-,20+/m111/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide has a molecular weight of 1744.38 g/mol, XLogP of 11.82, 18 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 159000385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).