2-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide

C34H36FN5O4S — CID 146196870

About 2-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide

2-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide (PubChem CID 146196870) has the molecular formula C34H36FN5O4S and a molecular weight of 629.76 g/mol. Its IUPAC name is 2-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide
• PubChem CID: 146196870
• Molecular Formula: C34H36FN5O4S
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.25
• IUPAC Name: 2-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide
• SMILES: CN1C(=O)C2(CCC2)c2c1cnc1ccc(-c3cnc(OCCCN4CCCCC4)c(NS(=O)(=O)c4ccccc4F)c3)cc21
• InChI: InChI=1S/C34H36FN5O4S/c1-39-29-22-36-27-12-11-23(19-25(27)31(29)34(33(39)41)13-7-14-34)24-20-28(38-45(42,43)30-10-4-3-9-26(30)35)32(37-21-24)44-18-8-17-40-15-5-2-6-16-40/h3-4,9-12,19-22,38H,2,5-8,13-18H2,1H3
• InChIKey: YQOIEURMOMOSOL-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide (CID 146196870) is 2-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide is CN1C(=O)C2(CCC2)c2c1cnc1ccc(-c3cnc(OCCCN4CCCCC4)c(NS(=O)(=O)c4ccccc4F)c3)cc21.

What is the InChIKey of 2-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide?

The InChIKey is YQOIEURMOMOSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O4S/c1-39-29-22-36-27-12-11-23(19-25(27)31(29)34(33(39)41)13-7-14-34)24-20-28(38-45(42,43)30-10-4-3-9-26(30)35)32(37-21-24)44-18-8-17-40-15-5-2-6-16-40/h3-4,9-12,19-22,38H,2,5-8,13-18H2,1H3.

What are the key properties of 2-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide?

2-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide has a molecular weight of 629.76 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 146196870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).