(2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxobutyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C29H27BrFN7O4 — CID 158494113

About (2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxobutyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxobutyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 158494113) has the molecular formula C29H27BrFN7O4 and a molecular weight of 636.48 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxobutyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxobutyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 158494113
• Molecular Formula: C29H27BrFN7O4
• Molecular Weight: 636.48 g/mol
• Exact Mass: 635.13
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxobutyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)CCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
• InChI: InChI=1S/C29H27BrFN7O4/c1-16(39)6-9-25-32-12-19(13-33-25)18-7-8-22-21(10-18)28(17(2)40)36-38(22)15-27(41)37-14-20(31)11-23(37)29(42)35-26-5-3-4-24(30)34-26/h3-5,7-8,10,12-13,20,23H,6,9,11,14-15H2,1-2H3,(H,34,35,42)/t20-,23+/m1/s1
• InChIKey: HJBJGNAVCISTBN-OFNKIYASSA-N
• XLogP: 3.95
• TPSA: 140.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.48
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
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,4R)-1-[2-[3-acetyl-5-[2-(3-oxobutyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxobutyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 158494113) is (2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxobutyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxobutyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxobutyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)CCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxobutyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is HJBJGNAVCISTBN-OFNKIYASSA-N. The full InChI is InChI=1S/C29H27BrFN7O4/c1-16(39)6-9-25-32-12-19(13-33-25)18-7-8-22-21(10-18)28(17(2)40)36-38(22)15-27(41)37-14-20(31)11-23(37)29(42)35-26-5-3-4-24(30)34-26/h3-5,7-8,10,12-13,20,23H,6,9,11,14-15H2,1-2H3,(H,34,35,42)/t20-,23+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxobutyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxobutyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 636.48 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-[2-(3-oxobutyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 158494113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).