3-[6-[1-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-ium-1-yl]sulfonylpiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C48H62F2N11O4S+ — CID 169257998

About 3-[6-[1-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-ium-1-yl]sulfonylpiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[1-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-ium-1-yl]sulfonylpiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 169257998) has the molecular formula C48H62F2N11O4S+ and a molecular weight of 927.16 g/mol. Its IUPAC name is 3-[6-[1-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-ium-1-yl]sulfonylpiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-ium-1-yl]sulfonylpiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 169257998
• Molecular Formula: C48H62F2N11O4S+
• Molecular Weight: 927.16 g/mol
• Exact Mass: 926.47
• IUPAC Name: 3-[6-[1-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-ium-1-yl]sulfonylpiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cc1nc2c(F)cc(-c3nc(NC4CC[NH+](S(=O)(=O)C5CCN(CC6CC(N7CCC(c8ccc9c(C%10CCC(=O)NC%10=O)nn(C)c9c8)CC7)C6)CC5)CC4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C48H61F2N11O4S/c1-28(2)61-29(3)52-46-39(49)23-33(25-42(46)61)44-40(50)26-51-48(55-44)53-34-11-19-60(20-12-34)66(64,65)36-13-15-58(16-14-36)27-30-21-35(22-30)59-17-9-31(10-18-59)32-5-6-37-41(24-32)57(4)56-45(37)38-7-8-43(62)54-47(38)63/h5-6,23-26,28,30-31,34-36,38H,7-22,27H2,1-4H3,(H,51,53,55)(H,54,62,63)/p+1
• InChIKey: AUUGWZBKFJONLK-UHFFFAOYSA-O
• XLogP: 4.98
• TPSA: 164.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.16
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-ium-1-yl]sulfonylpiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-ium-1-yl]sulfonylpiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 169257998) is 3-[6-[1-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-ium-1-yl]sulfonylpiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-ium-1-yl]sulfonylpiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-ium-1-yl]sulfonylpiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cc1nc2c(F)cc(-c3nc(NC4CC[NH+](S(=O)(=O)C5CCN(CC6CC(N7CCC(c8ccc9c(C%10CCC(=O)NC%10=O)nn(C)c9c8)CC7)C6)CC5)CC4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 3-[6-[1-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-ium-1-yl]sulfonylpiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is AUUGWZBKFJONLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H61F2N11O4S/c1-28(2)61-29(3)52-46-39(49)23-33(25-42(46)61)44-40(50)26-51-48(55-44)53-34-11-19-60(20-12-34)66(64,65)36-13-15-58(16-14-36)27-30-21-35(22-30)59-17-9-31(10-18-59)32-5-6-37-41(24-32)57(4)56-45(37)38-7-8-43(62)54-47(38)63/h5-6,23-26,28,30-31,34-36,38H,7-22,27H2,1-4H3,(H,51,53,55)(H,54,62,63)/p+1.

What are the key properties of 3-[6-[1-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-ium-1-yl]sulfonylpiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[1-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-ium-1-yl]sulfonylpiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 927.16 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[3-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-ium-1-yl]sulfonylpiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 169257998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).