N-[3-(C,N-dimethylcarbonimidoyl)-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C35H33FN6O3S2 — CID 123139514

About N-[3-(C,N-dimethylcarbonimidoyl)-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide

N-[3-(C,N-dimethylcarbonimidoyl)-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 123139514) has the molecular formula C35H33FN6O3S2 and a molecular weight of 668.82 g/mol. Its IUPAC name is N-[3-(C,N-dimethylcarbonimidoyl)-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-(C,N-dimethylcarbonimidoyl)-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
• PubChem CID: 123139514
• Molecular Formula: C35H33FN6O3S2
• Molecular Weight: 668.82 g/mol
• Exact Mass: 668.20
• IUPAC Name: N-[3-(C,N-dimethylcarbonimidoyl)-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
• SMILES: C/N=C(\C)c1c(-c2cnc(N3CCCC3)s2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CC4)cc12
• InChI: InChI=1S/C35H33FN6O3S2/c1-20(37-2)32-24-16-23(26-11-10-21-12-15-42-27-9-7-8-25(36)22(27)17-29(42)33(21)39-26)28(40(3)47(4,43)44)18-30(24)45-34(32)31-19-38-35(46-31)41-13-5-6-14-41/h7-11,16-19H,5-6,12-15H2,1-4H3/b37-20+
• InChIKey: HGETXWGRQYIYQM-HASSKWOGSA-N
• XLogP: 7.37
• TPSA: 96.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.82
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(C,N-dimethylcarbonimidoyl)-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[3-(C,N-dimethylcarbonimidoyl)-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 123139514) is N-[3-(C,N-dimethylcarbonimidoyl)-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[3-(C,N-dimethylcarbonimidoyl)-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[3-(C,N-dimethylcarbonimidoyl)-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is C/N=C(\C)c1c(-c2cnc(N3CCCC3)s2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CC4)cc12.

What is the InChIKey of N-[3-(C,N-dimethylcarbonimidoyl)-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The InChIKey is HGETXWGRQYIYQM-HASSKWOGSA-N. The full InChI is InChI=1S/C35H33FN6O3S2/c1-20(37-2)32-24-16-23(26-11-10-21-12-15-42-27-9-7-8-25(36)22(27)17-29(42)33(21)39-26)28(40(3)47(4,43)44)18-30(24)45-34(32)31-19-38-35(46-31)41-13-5-6-14-41/h7-11,16-19H,5-6,12-15H2,1-4H3/b37-20+.

What are the key properties of N-[3-(C,N-dimethylcarbonimidoyl)-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

N-[3-(C,N-dimethylcarbonimidoyl)-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 668.82 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(C,N-dimethylcarbonimidoyl)-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 123139514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).