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

C26H29F2N5O4S — CID 146212221

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

N-[5-(3,7'-difluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide (PubChem CID 146212221) has the molecular formula C26H29F2N5O4S and a molecular weight of 545.61 g/mol. Its IUPAC name is N-[5-(3,7'-difluoro-3'-methyl-2'-oxospiro[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-(3,7'-difluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide
• PubChem CID: 146212221
• Molecular Formula: C26H29F2N5O4S
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.19
• IUPAC Name: N-[5-(3,7'-difluoro-3'-methyl-2'-oxospiro[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(F)C2)cc1NS(C)(=O)=O
• InChI: InChI=1S/C26H29F2N5O4S/c1-14(2)29-5-6-37-24-21(32-38(4,35)36)7-15(12-31-24)17-8-18-20(9-19(17)28)30-13-22-23(18)26(10-16(27)11-26)25(34)33(22)3/h7-9,12-14,16,29,32H,5-6,10-11H2,1-4H3
• InChIKey: HJHGZFCHNUVKTD-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
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 N-[5-(3,7'-difluoro-3'-methyl-2'-oxospiro[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-(3,7'-difluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide (CID 146212221) is N-[5-(3,7'-difluoro-3'-methyl-2'-oxospiro[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-(3,7'-difluoro-3'-methyl-2'-oxospiro[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-(3,7'-difluoro-3'-methyl-2'-oxospiro[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(F)C2)cc1NS(C)(=O)=O.

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

The InChIKey is HJHGZFCHNUVKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O4S/c1-14(2)29-5-6-37-24-21(32-38(4,35)36)7-15(12-31-24)17-8-18-20(9-19(17)28)30-13-22-23(18)26(10-16(27)11-26)25(34)33(22)3/h7-9,12-14,16,29,32H,5-6,10-11H2,1-4H3.

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

N-[5-(3,7'-difluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide has a molecular weight of 545.61 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,7'-difluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 146212221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).