(2S,5R)-1-[2-[3-acetyl-5-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide

C33H36BrN7O5 — CID 174025561

About (2S,5R)-1-[2-[3-acetyl-5-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide

(2S,5R)-1-[2-[3-acetyl-5-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide (PubChem CID 174025561) has the molecular formula C33H36BrN7O5 and a molecular weight of 690.60 g/mol. Its IUPAC name is (2S,5R)-1-[2-[3-acetyl-5-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5R)-1-[2-[3-acetyl-5-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide
• PubChem CID: 174025561
• Molecular Formula: C33H36BrN7O5
• Molecular Weight: 690.60 g/mol
• Exact Mass: 689.20
• IUPAC Name: (2S,5R)-1-[2-[3-acetyl-5-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)CC(C)(C)[C@H]2C)c2c(C)cc(-c3cnc(C4(O)COC4)nc3)cc12
• InChI: InChI=1S/C33H36BrN7O5/c1-17-7-8-25(34)37-29(17)38-30(44)24-11-32(5,6)20(4)41(24)26(43)14-40-28-18(2)9-21(10-23(28)27(39-40)19(3)42)22-12-35-31(36-13-22)33(45)15-46-16-33/h7-10,12-13,20,24,45H,11,14-16H2,1-6H3,(H,37,38,44)/t20-,24+/m1/s1
• InChIKey: MWLYYEPEXMBIFK-YKSBVNFPSA-N
• XLogP: 4.34
• TPSA: 152.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.60
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-[3-acetyl-5-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,5R)-1-[2-[3-acetyl-5-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide (CID 174025561) is (2S,5R)-1-[2-[3-acetyl-5-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,5R)-1-[2-[3-acetyl-5-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,5R)-1-[2-[3-acetyl-5-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)CC(C)(C)[C@H]2C)c2c(C)cc(-c3cnc(C4(O)COC4)nc3)cc12.

What is the InChIKey of (2S,5R)-1-[2-[3-acetyl-5-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide?

The InChIKey is MWLYYEPEXMBIFK-YKSBVNFPSA-N. The full InChI is InChI=1S/C33H36BrN7O5/c1-17-7-8-25(34)37-29(17)38-30(44)24-11-32(5,6)20(4)41(24)26(43)14-40-28-18(2)9-21(10-23(28)27(39-40)19(3)42)22-12-35-31(36-13-22)33(45)15-46-16-33/h7-10,12-13,20,24,45H,11,14-16H2,1-6H3,(H,37,38,44)/t20-,24+/m1/s1.

What are the key properties of (2S,5R)-1-[2-[3-acetyl-5-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide?

(2S,5R)-1-[2-[3-acetyl-5-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide has a molecular weight of 690.60 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-1-[2-[3-acetyl-5-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4,4,5-trimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 174025561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).