3-[3-methyl-4-[2-[3-[3-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C40H43F3N10O5S — CID 170951974

About 3-[3-methyl-4-[2-[3-[3-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-4-[2-[3-[3-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170951974) has the molecular formula C40H43F3N10O5S and a molecular weight of 832.91 g/mol. Its IUPAC name is 3-[3-methyl-4-[2-[3-[3-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-4-[2-[3-[3-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170951974
• Molecular Formula: C40H43F3N10O5S
• Molecular Weight: 832.91 g/mol
• Exact Mass: 832.31
• IUPAC Name: 3-[3-methyl-4-[2-[3-[3-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cc(S(=O)(=O)C2CC(N3CC4(CCN(c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)C3)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnn(C)c2)n1
• InChI: InChI=1S/C40H43F3N10O5S/c1-23-15-26(7-8-29(23)46-37-44-19-28(40(41,42)43)34(48-37)24-18-45-49(2)20-24)59(57,58)27-16-25(17-27)52-21-39(22-52)11-13-51(14-12-39)30-5-4-6-31-35(30)50(3)38(56)53(31)32-9-10-33(54)47-36(32)55/h4-8,15,18-20,25,27,32H,9-14,16-17,21-22H2,1-3H3,(H,44,46,48)(H,47,54,55)
• InChIKey: XYJMFTMLGKLHLN-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 169.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.91
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
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-[3-methyl-4-[2-[3-[3-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-methyl-4-[2-[3-[3-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170951974) is 3-[3-methyl-4-[2-[3-[3-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-methyl-4-[2-[3-[3-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-methyl-4-[2-[3-[3-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1cc(S(=O)(=O)C2CC(N3CC4(CCN(c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)C3)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnn(C)c2)n1.

What is the InChIKey of 3-[3-methyl-4-[2-[3-[3-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is XYJMFTMLGKLHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F3N10O5S/c1-23-15-26(7-8-29(23)46-37-44-19-28(40(41,42)43)34(48-37)24-18-45-49(2)20-24)59(57,58)27-16-25(17-27)52-21-39(22-52)11-13-51(14-12-39)30-5-4-6-31-35(30)50(3)38(56)53(31)32-9-10-33(54)47-36(32)55/h4-8,15,18-20,25,27,32H,9-14,16-17,21-22H2,1-3H3,(H,44,46,48)(H,47,54,55).

What are the key properties of 3-[3-methyl-4-[2-[3-[3-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[3-methyl-4-[2-[3-[3-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 832.91 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-4-[2-[3-[3-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170951974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).