(2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfanylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfinylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;methane;sulfane

C₅₃H₅₂Br₂F₂N₁₄O₇S₃ — CID 159424117

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfanylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfinylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;methane;sulfane

(2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfanylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfinylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;methane;sulfane (PubChem CID 159424117) has the molecular formula C₅₃H₅₂Br₂F₂N₁₄O₇S₃ and a molecular weight of 1291.09 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfanylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfinylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;methane;sulfane.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfanylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfinylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;methane;sulfane
• PubChem CID: 159424117
• Molecular Formula: C₅₃H₅₂Br₂F₂N₁₄O₇S₃
• Molecular Weight: 1291.09 g/mol
• Exact Mass: 1288.16
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfanylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfinylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;methane;sulfane
• SMILES: C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(S(C)=O)nc3)cc12.CSc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.S
• InChI: InChI=1S/C26H23BrFN7O4S.C26H23BrFN7O3S.CH4.H2S/c1-14(36)24-18-8-15(16-10-29-26(30-11-16)40(2)39)6-7-19(18)35(33-24)13-23(37)34-12-17(28)9-20(34)25(38)32-22-5-3-4-21(27)31-22;1-14(36)24-18-8-15(16-10-29-26(39-2)30-11-16)6-7-19(18)35(33-24)13-23(37)34-12-17(28)9-20(34)25(38)32-22-5-3-4-21(27)31-22;;/h3-8,10-11,17,20H,9,12-13H2,1-2H3,(H,31,32,38);3-8,10-11,17,20H,9,12-13H2,1-2H3,(H,31,32,38);1H4;1H2/t17-,20+,40?;17-,20+;;/m11../s1
• InChIKey: LQDAVWLELSQYPZ-DCTHMGIRSA-N
• XLogP: 8.07
• TPSA: 263.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.09
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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-methylsulfanylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfinylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;methane;sulfane?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfanylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfinylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;methane;sulfane (CID 159424117) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfanylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfinylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;methane;sulfane.

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

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfanylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfinylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;methane;sulfane is C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(S(C)=O)nc3)cc12.CSc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.S.

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

The InChIKey is LQDAVWLELSQYPZ-DCTHMGIRSA-N. The full InChI is InChI=1S/C26H23BrFN7O4S.C26H23BrFN7O3S.CH4.H2S/c1-14(36)24-18-8-15(16-10-29-26(30-11-16)40(2)39)6-7-19(18)35(33-24)13-23(37)34-12-17(28)9-20(34)25(38)32-22-5-3-4-21(27)31-22;1-14(36)24-18-8-15(16-10-29-26(39-2)30-11-16)6-7-19(18)35(33-24)13-23(37)34-12-17(28)9-20(34)25(38)32-22-5-3-4-21(27)31-22;;/h3-8,10-11,17,20H,9,12-13H2,1-2H3,(H,31,32,38);3-8,10-11,17,20H,9,12-13H2,1-2H3,(H,31,32,38);1H4;1H2/t17-,20+,40?;17-,20+;;/m11../s1.

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfanylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfinylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;methane;sulfane has a molecular weight of 1291.09 g/mol, XLogP of 8.07, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfanylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylsulfinylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;methane;sulfane is sourced from PubChem (CID 159424117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159424117 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.