N-[5-[7'-fluoro-1-(3-fluorophenyl)-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide

C31H32F2N6O4S — CID 146212755

About N-[5-[7'-fluoro-1-(3-fluorophenyl)-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide

N-[5-[7'-fluoro-1-(3-fluorophenyl)-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide (PubChem CID 146212755) has the molecular formula C31H32F2N6O4S and a molecular weight of 622.70 g/mol. Its IUPAC name is N-[5-[7'-fluoro-1-(3-fluorophenyl)-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[7'-fluoro-1-(3-fluorophenyl)-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide
• PubChem CID: 146212755
• Molecular Formula: C31H32F2N6O4S
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.22
• IUPAC Name: N-[5-[7'-fluoro-1-(3-fluorophenyl)-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide
• SMILES: CC(C)NCCOc1ncc(-c2cc3c4c(cnc3cc2F)N(C)C(=O)C42CN(c3cccc(F)c3)C2)cc1NS(C)(=O)=O
• InChI: InChI=1S/C31H32F2N6O4S/c1-18(2)34-8-9-43-29-26(37-44(4,41)42)10-19(14-36-29)22-12-23-25(13-24(22)33)35-15-27-28(23)31(30(40)38(27)3)16-39(17-31)21-7-5-6-20(32)11-21/h5-7,10-15,18,34,37H,8-9,16-17H2,1-4H3
• InChIKey: XJUXAPSSOAIPLW-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[7'-fluoro-1-(3-fluorophenyl)-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide?

The IUPAC name of N-[5-[7'-fluoro-1-(3-fluorophenyl)-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide (CID 146212755) is N-[5-[7'-fluoro-1-(3-fluorophenyl)-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-[5-[7'-fluoro-1-(3-fluorophenyl)-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide?

The canonical SMILES for N-[5-[7'-fluoro-1-(3-fluorophenyl)-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide is CC(C)NCCOc1ncc(-c2cc3c4c(cnc3cc2F)N(C)C(=O)C42CN(c3cccc(F)c3)C2)cc1NS(C)(=O)=O.

What is the InChIKey of N-[5-[7'-fluoro-1-(3-fluorophenyl)-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide?

The InChIKey is XJUXAPSSOAIPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O4S/c1-18(2)34-8-9-43-29-26(37-44(4,41)42)10-19(14-36-29)22-12-23-25(13-24(22)33)35-15-27-28(23)31(30(40)38(27)3)16-39(17-31)21-7-5-6-20(32)11-21/h5-7,10-15,18,34,37H,8-9,16-17H2,1-4H3.

What are the key properties of N-[5-[7'-fluoro-1-(3-fluorophenyl)-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide?

N-[5-[7'-fluoro-1-(3-fluorophenyl)-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide has a molecular weight of 622.70 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7'-fluoro-1-(3-fluorophenyl)-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 146212755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).