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

C26H25BrFN9O5S2 — CID 162721438

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

(2S,4R)-1-[2-[3-acetyl-5-[2-(methanesulfinamidosulfonimidoyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 162721438) has the molecular formula C26H25BrFN9O5S2 and a molecular weight of 706.58 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[2-(methanesulfinamidosulfonimidoyl)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-(methanesulfinamidosulfonimidoyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 162721438
• Molecular Formula: C26H25BrFN9O5S2
• Molecular Weight: 706.58 g/mol
• Exact Mass: 705.06
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-[2-(methanesulfinamidosulfonimidoyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: [H]N=S(=O)(NS(C)=O)c1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
• InChI: InChI=1S/C26H25BrFN9O5S2/c1-14(38)24-18-8-15(16-10-30-26(31-11-16)44(29,42)35-43(2)41)6-7-19(18)37(34-24)13-23(39)36-12-17(28)9-20(36)25(40)33-22-5-3-4-21(27)32-22/h3-8,10-11,17,20H,9,12-13H2,1-2H3,(H2,29,35,42)(H,32,33,40)/t17-,20+,43?,44?/m1/s1
• InChIKey: SXRNGQDVWWHEAO-SUMGALBMSA-N
• XLogP: 2.63
• TPSA: 192.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.58
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(methanesulfinamidosulfonimidoyl)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-(methanesulfinamidosulfonimidoyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 162721438) is (2S,4R)-1-[2-[3-acetyl-5-[2-(methanesulfinamidosulfonimidoyl)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-(methanesulfinamidosulfonimidoyl)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-(methanesulfinamidosulfonimidoyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is [H]N=S(=O)(NS(C)=O)c1ncc(-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-(methanesulfinamidosulfonimidoyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is SXRNGQDVWWHEAO-SUMGALBMSA-N. The full InChI is InChI=1S/C26H25BrFN9O5S2/c1-14(38)24-18-8-15(16-10-30-26(31-11-16)44(29,42)35-43(2)41)6-7-19(18)37(34-24)13-23(39)36-12-17(28)9-20(36)25(40)33-22-5-3-4-21(27)32-22/h3-8,10-11,17,20H,9,12-13H2,1-2H3,(H2,29,35,42)(H,32,33,40)/t17-,20+,43?,44?/m1/s1.

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

(2S,4R)-1-[2-[3-acetyl-5-[2-(methanesulfinamidosulfonimidoyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 706.58 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-[2-(methanesulfinamidosulfonimidoyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 162721438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).