(2S,4R)-1-[2-[3-acetyl-5-[1-(2-oxo-2-pyrimidin-2-ylethyl)cyclopropyl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C31H28BrFN6O4 — CID 160824871

About (2S,4R)-1-[2-[3-acetyl-5-[1-(2-oxo-2-pyrimidin-2-ylethyl)cyclopropyl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-[1-(2-oxo-2-pyrimidin-2-ylethyl)cyclopropyl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 160824871) has the molecular formula C31H28BrFN6O4 and a molecular weight of 647.51 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[1-(2-oxo-2-pyrimidin-2-ylethyl)cyclopropyl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-[1-(2-oxo-2-pyrimidin-2-ylethyl)cyclopropyl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 160824871
• Molecular Formula: C31H28BrFN6O4
• Molecular Weight: 647.51 g/mol
• Exact Mass: 646.13
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-[1-(2-oxo-2-pyrimidin-2-ylethyl)cyclopropyl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(C3(CC(=O)c4ncccn4)CC3)cc12
• InChI: InChI=1S/C31H28BrFN6O4/c1-18(40)22-16-38(17-28(42)39-15-20(33)13-24(39)30(43)37-27-5-2-4-26(32)36-27)23-7-6-19(12-21(22)23)31(8-9-31)14-25(41)29-34-10-3-11-35-29/h2-7,10-12,16,20,24H,8-9,13-15,17H2,1H3,(H,36,37,43)/t20-,24+/m1/s1
• InChIKey: SGAGTVDVHHKJRI-YKSBVNFPSA-N
• XLogP: 4.67
• TPSA: 127.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.51
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[1-(2-oxo-2-pyrimidin-2-ylethyl)cyclopropyl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[1-(2-oxo-2-pyrimidin-2-ylethyl)cyclopropyl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 160824871) is (2S,4R)-1-[2-[3-acetyl-5-[1-(2-oxo-2-pyrimidin-2-ylethyl)cyclopropyl]indol-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-[1-(2-oxo-2-pyrimidin-2-ylethyl)cyclopropyl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-[1-(2-oxo-2-pyrimidin-2-ylethyl)cyclopropyl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(C3(CC(=O)c4ncccn4)CC3)cc12.

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

The InChIKey is SGAGTVDVHHKJRI-YKSBVNFPSA-N. The full InChI is InChI=1S/C31H28BrFN6O4/c1-18(40)22-16-38(17-28(42)39-15-20(33)13-24(39)30(43)37-27-5-2-4-26(32)36-27)23-7-6-19(12-21(22)23)31(8-9-31)14-25(41)29-34-10-3-11-35-29/h2-7,10-12,16,20,24H,8-9,13-15,17H2,1H3,(H,36,37,43)/t20-,24+/m1/s1.

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

(2S,4R)-1-[2-[3-acetyl-5-[1-(2-oxo-2-pyrimidin-2-ylethyl)cyclopropyl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 647.51 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-[1-(2-oxo-2-pyrimidin-2-ylethyl)cyclopropyl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 160824871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).