3-[4-fluoro-5-[4-[[2-[4-[[4-(3-hydroxy-3,5-dimethylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C46H57F4N9O6S — CID 170952062

About 3-[4-fluoro-5-[4-[[2-[4-[[4-(3-hydroxy-3,5-dimethylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-fluoro-5-[4-[[2-[4-[[4-(3-hydroxy-3,5-dimethylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170952062) has the molecular formula C46H57F4N9O6S and a molecular weight of 940.08 g/mol. Its IUPAC name is 3-[4-fluoro-5-[4-[[2-[4-[[4-(3-hydroxy-3,5-dimethylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-fluoro-5-[4-[[2-[4-[[4-(3-hydroxy-3,5-dimethylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170952062
• Molecular Formula: C46H57F4N9O6S
• Molecular Weight: 940.08 g/mol
• Exact Mass: 939.41
• IUPAC Name: 3-[4-fluoro-5-[4-[[2-[4-[[4-(3-hydroxy-3,5-dimethylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cc(S(=O)(=O)C2CC3(CCN(CC4CCN(c5ccc6c(c5F)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(N2CC(C)CC(C)(O)C2)n1
• InChI: InChI=1S/C46H57F4N9O6S/c1-27-20-44(3,63)26-58(24-27)40-32(46(48,49)50)23-51-42(54-40)52-33-6-5-30(19-28(33)2)66(64,65)31-21-45(22-31)13-17-56(18-14-45)25-29-11-15-57(16-12-29)34-7-8-35-39(38(34)47)55(4)43(62)59(35)36-9-10-37(60)53-41(36)61/h5-8,19,23,27,29,31,36,63H,9-18,20-22,24-26H2,1-4H3,(H,51,52,54)(H,53,60,61)
• InChIKey: YBKIVVRULOXUPR-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 175.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.08
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-5-[4-[[2-[4-[[4-(3-hydroxy-3,5-dimethylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-fluoro-5-[4-[[2-[4-[[4-(3-hydroxy-3,5-dimethylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170952062) is 3-[4-fluoro-5-[4-[[2-[4-[[4-(3-hydroxy-3,5-dimethylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-fluoro-5-[4-[[2-[4-[[4-(3-hydroxy-3,5-dimethylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-fluoro-5-[4-[[2-[4-[[4-(3-hydroxy-3,5-dimethylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1cc(S(=O)(=O)C2CC3(CCN(CC4CCN(c5ccc6c(c5F)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(N2CC(C)CC(C)(O)C2)n1.

What is the InChIKey of 3-[4-fluoro-5-[4-[[2-[4-[[4-(3-hydroxy-3,5-dimethylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is YBKIVVRULOXUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57F4N9O6S/c1-27-20-44(3,63)26-58(24-27)40-32(46(48,49)50)23-51-42(54-40)52-33-6-5-30(19-28(33)2)66(64,65)31-21-45(22-31)13-17-56(18-14-45)25-29-11-15-57(16-12-29)34-7-8-35-39(38(34)47)55(4)43(62)59(35)36-9-10-37(60)53-41(36)61/h5-8,19,23,27,29,31,36,63H,9-18,20-22,24-26H2,1-4H3,(H,51,52,54)(H,53,60,61).

What are the key properties of 3-[4-fluoro-5-[4-[[2-[4-[[4-(3-hydroxy-3,5-dimethylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-fluoro-5-[4-[[2-[4-[[4-(3-hydroxy-3,5-dimethylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 940.08 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-fluoro-5-[4-[[2-[4-[[4-(3-hydroxy-3,5-dimethylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170952062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).