N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-pyridin-3-ylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide

C31H33FN6O4S — CID 146211649

About N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-pyridin-3-ylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide

N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-pyridin-3-ylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide (PubChem CID 146211649) has the molecular formula C31H33FN6O4S and a molecular weight of 604.71 g/mol. Its IUPAC name is N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-pyridin-3-ylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-pyridin-3-ylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide
• PubChem CID: 146211649
• Molecular Formula: C31H33FN6O4S
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.23
• IUPAC Name: N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-pyridin-3-ylspiro[cyclobutane-1,1'-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)C42CC(c3cccnc3)C2)cc1NS(C)(=O)=O
• InChI: InChI=1S/C31H33FN6O4S/c1-18(2)34-8-9-42-29-26(37-43(4,40)41)10-20(16-36-29)22-11-23-25(12-24(22)32)35-17-27-28(23)31(30(39)38(27)3)13-21(14-31)19-6-5-7-33-15-19/h5-7,10-12,15-18,21,34,37H,8-9,13-14H2,1-4H3
• InChIKey: JMRAEDAVRUIMEA-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	4.37
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-3'-methyl-2'-oxo-3-pyridin-3-ylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide?

The IUPAC name of N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-pyridin-3-ylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide (CID 146211649) is N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-pyridin-3-ylspiro[cyclobutane-1,1'-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-3'-methyl-2'-oxo-3-pyridin-3-ylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide?

The canonical SMILES for N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-pyridin-3-ylspiro[cyclobutane-1,1'-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)C42CC(c3cccnc3)C2)cc1NS(C)(=O)=O.

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

The InChIKey is JMRAEDAVRUIMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O4S/c1-18(2)34-8-9-42-29-26(37-43(4,40)41)10-20(16-36-29)22-11-23-25(12-24(22)32)35-17-27-28(23)31(30(39)38(27)3)13-21(14-31)19-6-5-7-33-15-19/h5-7,10-12,15-18,21,34,37H,8-9,13-14H2,1-4H3.

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

N-[5-(7'-fluoro-3'-methyl-2'-oxo-3-pyridin-3-ylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide has a molecular weight of 604.71 g/mol, XLogP of 4.37, 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-3'-methyl-2'-oxo-3-pyridin-3-ylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 146211649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).