(2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(aminomethyl)-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide

C28H29BrN8O3 — CID 138626430

About (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(aminomethyl)-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide

(2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(aminomethyl)-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide (PubChem CID 138626430) has the molecular formula C28H29BrN8O3 and a molecular weight of 605.50 g/mol. Its IUPAC name is (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(aminomethyl)-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(aminomethyl)-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 138626430
• Molecular Formula: C28H29BrN8O3
• Molecular Weight: 605.50 g/mol
• Exact Mass: 604.15
• IUPAC Name: (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(aminomethyl)-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2CC(C)(CN)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C28H29BrN8O3/c1-16(38)26-20-9-18(19-11-31-17(2)32-12-19)7-8-21(20)37(35-26)13-25(39)36-15-28(3,14-30)10-22(36)27(40)34-24-6-4-5-23(29)33-24/h4-9,11-12,22H,10,13-15,30H2,1-3H3,(H,33,34,40)/t22-,28?/m0/s1
• InChIKey: AMDMLZVSAHPNES-XYXHBKGXSA-N
• XLogP: 3.37
• TPSA: 148.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.50
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(aminomethyl)-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(aminomethyl)-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide (CID 138626430) is (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(aminomethyl)-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(aminomethyl)-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(aminomethyl)-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2CC(C)(CN)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(aminomethyl)-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide?

The InChIKey is AMDMLZVSAHPNES-XYXHBKGXSA-N. The full InChI is InChI=1S/C28H29BrN8O3/c1-16(38)26-20-9-18(19-11-31-17(2)32-12-19)7-8-21(20)37(35-26)13-25(39)36-15-28(3,14-30)10-22(36)27(40)34-24-6-4-5-23(29)33-24/h4-9,11-12,22H,10,13-15,30H2,1-3H3,(H,33,34,40)/t22-,28?/m0/s1.

What are the key properties of (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(aminomethyl)-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide?

(2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(aminomethyl)-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide has a molecular weight of 605.50 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-(aminomethyl)-N-(6-bromo-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 138626430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).