[[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-(4-methylphenyl)sulfonylamino] 2,2,2-trifluoroacetate

C36H37F3N6O5S — CID 170170617

About [[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-(4-methylphenyl)sulfonylamino] 2,2,2-trifluoroacetate

[[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-(4-methylphenyl)sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 170170617) has the molecular formula C36H37F3N6O5S and a molecular weight of 722.79 g/mol. Its IUPAC name is [[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-(4-methylphenyl)sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-(4-methylphenyl)sulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 170170617
• Molecular Formula: C36H37F3N6O5S
• Molecular Weight: 722.79 g/mol
• Exact Mass: 722.25
• IUPAC Name: [[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-(4-methylphenyl)sulfonylamino] 2,2,2-trifluoroacetate
• SMILES: Cc1ccc(S(=O)(=O)N(OC(=O)C(F)(F)F)c2cc(-c3ccc4ncc5c(c4c3)C3(CCC3)C(=O)N5C)cnc2N2CCC(N(C)C)CC2)cc1
• InChI: InChI=1S/C36H37F3N6O5S/c1-22-6-9-26(10-7-22)51(48,49)45(50-34(47)36(37,38)39)29-19-24(20-41-32(29)44-16-12-25(13-17-44)42(2)3)23-8-11-28-27(18-23)31-30(21-40-28)43(4)33(46)35(31)14-5-15-35/h6-11,18-21,25H,5,12-17H2,1-4H3
• InChIKey: PWEBERBIAZQPNB-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 116.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.79
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-(4-methylphenyl)sulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-(4-methylphenyl)sulfonylamino] 2,2,2-trifluoroacetate (CID 170170617) is [[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-(4-methylphenyl)sulfonylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-(4-methylphenyl)sulfonylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-(4-methylphenyl)sulfonylamino] 2,2,2-trifluoroacetate is Cc1ccc(S(=O)(=O)N(OC(=O)C(F)(F)F)c2cc(-c3ccc4ncc5c(c4c3)C3(CCC3)C(=O)N5C)cnc2N2CCC(N(C)C)CC2)cc1.

What is the InChIKey of [[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-(4-methylphenyl)sulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is PWEBERBIAZQPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N6O5S/c1-22-6-9-26(10-7-22)51(48,49)45(50-34(47)36(37,38)39)29-19-24(20-41-32(29)44-16-12-25(13-17-44)42(2)3)23-8-11-28-27(18-23)31-30(21-40-28)43(4)33(46)35(31)14-5-15-35/h6-11,18-21,25H,5,12-17H2,1-4H3.

What are the key properties of [[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-(4-methylphenyl)sulfonylamino] 2,2,2-trifluoroacetate?

[[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-(4-methylphenyl)sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 722.79 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-(4-methylphenyl)sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170170617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).