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

C27H33FN6O4S — CID 164766770

About N-[5-(1-ethyl-7'-fluoro-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-(1-ethyl-7'-fluoro-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 164766770) has the molecular formula C27H33FN6O4S and a molecular weight of 556.66 g/mol. Its IUPAC name is N-[5-(1-ethyl-7'-fluoro-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-(1-ethyl-7'-fluoro-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: 164766770
• Molecular Formula: C27H33FN6O4S
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.23
• IUPAC Name: N-[5-(1-ethyl-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide
• SMILES: CCN1CC2(C1)C(=O)N(C)c1cnc3cc(F)c(-c4cnc(OCCNC(C)C)c(NS(C)(=O)=O)c4)cc3c12
• InChI: InChI=1S/C27H33FN6O4S/c1-6-34-14-27(15-34)24-19-10-18(20(28)11-21(19)30-13-23(24)33(4)26(27)35)17-9-22(32-39(5,36)37)25(31-12-17)38-8-7-29-16(2)3/h9-13,16,29,32H,6-8,14-15H2,1-5H3
• InChIKey: IQWOIXSZIOCSJQ-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	2.73
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-(1-ethyl-7'-fluoro-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-(1-ethyl-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide (CID 164766770) is N-[5-(1-ethyl-7'-fluoro-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-(1-ethyl-7'-fluoro-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-(1-ethyl-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide is CCN1CC2(C1)C(=O)N(C)c1cnc3cc(F)c(-c4cnc(OCCNC(C)C)c(NS(C)(=O)=O)c4)cc3c12.

What is the InChIKey of N-[5-(1-ethyl-7'-fluoro-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 IQWOIXSZIOCSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O4S/c1-6-34-14-27(15-34)24-19-10-18(20(28)11-21(19)30-13-23(24)33(4)26(27)35)17-9-22(32-39(5,36)37)25(31-12-17)38-8-7-29-16(2)3/h9-13,16,29,32H,6-8,14-15H2,1-5H3.

What are the key properties of N-[5-(1-ethyl-7'-fluoro-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-(1-ethyl-7'-fluoro-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 556.66 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-ethyl-7'-fluoro-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 164766770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).