(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)-4-(2-propan-2-ylpyrimidin-5-yl)anilino]acetyl]pyrrolidine-2-carboxamide

C28H29BrFN7O3 — CID 171400026

About (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)-4-(2-propan-2-ylpyrimidin-5-yl)anilino]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)-4-(2-propan-2-ylpyrimidin-5-yl)anilino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 171400026) has the molecular formula C28H29BrFN7O3 and a molecular weight of 610.49 g/mol. Its IUPAC name is (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)-4-(2-propan-2-ylpyrimidin-5-yl)anilino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)-4-(2-propan-2-ylpyrimidin-5-yl)anilino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 171400026
• Molecular Formula: C28H29BrFN7O3
• Molecular Weight: 610.49 g/mol
• Exact Mass: 609.15
• IUPAC Name: (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)-4-(2-propan-2-ylpyrimidin-5-yl)anilino]acetyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\C(C)=O)c1cc(-c2cnc(C(C)C)nc2)ccc1NCC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1
• InChI: InChI=1S/C28H29BrFN7O3/c1-15(2)27-33-11-18(12-34-27)17-7-8-21(20(9-17)26(31)16(3)38)32-13-25(39)37-14-19(30)10-22(37)28(40)36-24-6-4-5-23(29)35-24/h4-9,11-12,15,19,22,31-32H,10,13-14H2,1-3H3,(H,35,36,40)/b31-26+/t19-,22+/m1/s1
• InChIKey: HHRARIJHYVKNCP-AQHOAZDVSA-N
• XLogP: 4.37
• TPSA: 141.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.49
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)-4-(2-propan-2-ylpyrimidin-5-yl)anilino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)-4-(2-propan-2-ylpyrimidin-5-yl)anilino]acetyl]pyrrolidine-2-carboxamide (CID 171400026) is (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)-4-(2-propan-2-ylpyrimidin-5-yl)anilino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)-4-(2-propan-2-ylpyrimidin-5-yl)anilino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)-4-(2-propan-2-ylpyrimidin-5-yl)anilino]acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\C(C)=O)c1cc(-c2cnc(C(C)C)nc2)ccc1NCC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1.

What is the InChIKey of (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)-4-(2-propan-2-ylpyrimidin-5-yl)anilino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is HHRARIJHYVKNCP-AQHOAZDVSA-N. The full InChI is InChI=1S/C28H29BrFN7O3/c1-15(2)27-33-11-18(12-34-27)17-7-8-21(20(9-17)26(31)16(3)38)32-13-25(39)37-14-19(30)10-22(37)28(40)36-24-6-4-5-23(29)35-24/h4-9,11-12,15,19,22,31-32H,10,13-14H2,1-3H3,(H,35,36,40)/b31-26+/t19-,22+/m1/s1.

What are the key properties of (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)-4-(2-propan-2-ylpyrimidin-5-yl)anilino]acetyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)-4-(2-propan-2-ylpyrimidin-5-yl)anilino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 610.49 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)-4-(2-propan-2-ylpyrimidin-5-yl)anilino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171400026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).