1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-methylsulfonylindazole-3-carboxamide;methane;2-[5-(2-methylpyrimidin-5-yl)-3-(methylsulfonylcarbamoyl)indazol-1-yl]acetic acid;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

C44H44BrFN12O10S8 — CID 161087052

About 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-methylsulfonylindazole-3-carboxamide;methane;2-[5-(2-methylpyrimidin-5-yl)-3-(methylsulfonylcarbamoyl)indazol-1-yl]acetic acid;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-methylsulfonylindazole-3-carboxamide;methane;2-[5-(2-methylpyrimidin-5-yl)-3-(methylsulfonylcarbamoyl)indazol-1-yl]acetic acid;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (PubChem CID 161087052) has the molecular formula C44H44BrFN12O10S8 and a molecular weight of 1256.35 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-methylsulfonylindazole-3-carboxamide;methane;2-[5-(2-methylpyrimidin-5-yl)-3-(methylsulfonylcarbamoyl)indazol-1-yl]acetic acid;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-methylsulfonylindazole-3-carboxamide;methane;2-[5-(2-methylpyrimidin-5-yl)-3-(methylsulfonylcarbamoyl)indazol-1-yl]acetic acid;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
• PubChem CID: 161087052
• Molecular Formula: C44H44BrFN12O10S8
• Molecular Weight: 1256.35 g/mol
• Exact Mass: 1254.02
• IUPAC Name: 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-methylsulfonylindazole-3-carboxamide;methane;2-[5-(2-methylpyrimidin-5-yl)-3-(methylsulfonylcarbamoyl)indazol-1-yl]acetic acid;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
• SMILES: C.Cc1ncc(-c2ccc3c(c2)c(C(=O)NS(C)(=O)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(Br)n2)cn1.Cc1ncc(-c2ccc3c(c2)c(C(=O)NS(C)(=O)=O)nn3CC(=O)O)cn1.S=S=S=S=S=S
• InChI: InChI=1S/C27H25BrFN7O5S.C16H15N5O5S.CH4.S6/c1-15-30-11-17(12-31-15)16-6-7-21-20(8-16)26(27(39)34-42(2,40)41)33-36(21)14-25(38)35-13-18(29)9-22(35)23(37)10-19-4-3-5-24(28)32-19;1-9-17-6-11(7-18-9)10-3-4-13-12(5-10)15(16(24)20-27(2,25)26)19-21(13)8-14(22)23;;1-3-5-6-4-2/h3-8,11-12,18,22H,9-10,13-14H2,1-2H3,(H,34,39);3-7H,8H2,1-2H3,(H,20,24)(H,22,23);1H4;/t18-,22+;;;/m1.../s1
• InChIKey: UGQWDQTXQICMNB-UZTZODMCSA-N
• XLogP: 3.60
• TPSA: 301.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1256.35
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-methylsulfonylindazole-3-carboxamide;methane;2-[5-(2-methylpyrimidin-5-yl)-3-(methylsulfonylcarbamoyl)indazol-1-yl]acetic acid;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The IUPAC name of 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-methylsulfonylindazole-3-carboxamide;methane;2-[5-(2-methylpyrimidin-5-yl)-3-(methylsulfonylcarbamoyl)indazol-1-yl]acetic acid;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (CID 161087052) is 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-methylsulfonylindazole-3-carboxamide;methane;2-[5-(2-methylpyrimidin-5-yl)-3-(methylsulfonylcarbamoyl)indazol-1-yl]acetic acid;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

What is the SMILES notation for 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-methylsulfonylindazole-3-carboxamide;methane;2-[5-(2-methylpyrimidin-5-yl)-3-(methylsulfonylcarbamoyl)indazol-1-yl]acetic acid;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The canonical SMILES for 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-methylsulfonylindazole-3-carboxamide;methane;2-[5-(2-methylpyrimidin-5-yl)-3-(methylsulfonylcarbamoyl)indazol-1-yl]acetic acid;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is C.Cc1ncc(-c2ccc3c(c2)c(C(=O)NS(C)(=O)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(Br)n2)cn1.Cc1ncc(-c2ccc3c(c2)c(C(=O)NS(C)(=O)=O)nn3CC(=O)O)cn1.S=S=S=S=S=S.

What is the InChIKey of 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-methylsulfonylindazole-3-carboxamide;methane;2-[5-(2-methylpyrimidin-5-yl)-3-(methylsulfonylcarbamoyl)indazol-1-yl]acetic acid;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The InChIKey is UGQWDQTXQICMNB-UZTZODMCSA-N. The full InChI is InChI=1S/C27H25BrFN7O5S.C16H15N5O5S.CH4.S6/c1-15-30-11-17(12-31-15)16-6-7-21-20(8-16)26(27(39)34-42(2,40)41)33-36(21)14-25(38)35-13-18(29)9-22(35)23(37)10-19-4-3-5-24(28)32-19;1-9-17-6-11(7-18-9)10-3-4-13-12(5-10)15(16(24)20-27(2,25)26)19-21(13)8-14(22)23;;1-3-5-6-4-2/h3-8,11-12,18,22H,9-10,13-14H2,1-2H3,(H,34,39);3-7H,8H2,1-2H3,(H,20,24)(H,22,23);1H4;/t18-,22+;;;/m1.../s1.

What are the key properties of 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-methylsulfonylindazole-3-carboxamide;methane;2-[5-(2-methylpyrimidin-5-yl)-3-(methylsulfonylcarbamoyl)indazol-1-yl]acetic acid;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-methylsulfonylindazole-3-carboxamide;methane;2-[5-(2-methylpyrimidin-5-yl)-3-(methylsulfonylcarbamoyl)indazol-1-yl]acetic acid;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane has a molecular weight of 1256.35 g/mol, XLogP of 3.60, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-methylsulfonylindazole-3-carboxamide;methane;2-[5-(2-methylpyrimidin-5-yl)-3-(methylsulfonylcarbamoyl)indazol-1-yl]acetic acid;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is sourced from PubChem (CID 161087052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).