5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[(3,3,3-trifluoro-2-methanimidoylpropylidene)amino]-1-benzofuran-3-carboxamide

C31H26F4N6O4S — CID 123377862

About 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[(3,3,3-trifluoro-2-methanimidoylpropylidene)amino]-1-benzofuran-3-carboxamide

5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[(3,3,3-trifluoro-2-methanimidoylpropylidene)amino]-1-benzofuran-3-carboxamide (PubChem CID 123377862) has the molecular formula C31H26F4N6O4S and a molecular weight of 654.65 g/mol. Its IUPAC name is 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[(3,3,3-trifluoro-2-methanimidoylpropylidene)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[(3,3,3-trifluoro-2-methanimidoylpropylidene)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123377862
• Molecular Formula: C31H26F4N6O4S
• Molecular Weight: 654.65 g/mol
• Exact Mass: 654.17
• IUPAC Name: 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[(3,3,3-trifluoro-2-methanimidoylpropylidene)amino]-1-benzofuran-3-carboxamide
• SMILES: [H]/N=C/C(C=Nc1oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CC4)cc2c1C(=O)NC)C(F)(F)F
• InChI: InChI=1S/C31H26F4N6O4S/c1-37-29(42)27-20-11-19(22-8-7-16-9-10-41-23-6-4-5-21(32)18(23)12-25(41)28(16)39-22)24(40(2)46(3,43)44)13-26(20)45-30(27)38-15-17(14-36)31(33,34)35/h4-8,11-15,17,36H,9-10H2,1-3H3,(H,37,42)/b36-14+,38-15?
• InChIKey: XDHHYEBOMXHVQK-ZMAZAMGXSA-N
• XLogP: 6.10
• TPSA: 133.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.65
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[(3,3,3-trifluoro-2-methanimidoylpropylidene)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[(3,3,3-trifluoro-2-methanimidoylpropylidene)amino]-1-benzofuran-3-carboxamide (CID 123377862) is 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[(3,3,3-trifluoro-2-methanimidoylpropylidene)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[(3,3,3-trifluoro-2-methanimidoylpropylidene)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[(3,3,3-trifluoro-2-methanimidoylpropylidene)amino]-1-benzofuran-3-carboxamide is [H]/N=C/C(C=Nc1oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CC4)cc2c1C(=O)NC)C(F)(F)F.

What is the InChIKey of 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[(3,3,3-trifluoro-2-methanimidoylpropylidene)amino]-1-benzofuran-3-carboxamide?

The InChIKey is XDHHYEBOMXHVQK-ZMAZAMGXSA-N. The full InChI is InChI=1S/C31H26F4N6O4S/c1-37-29(42)27-20-11-19(22-8-7-16-9-10-41-23-6-4-5-21(32)18(23)12-25(41)28(16)39-22)24(40(2)46(3,43)44)13-26(20)45-30(27)38-15-17(14-36)31(33,34)35/h4-8,11-15,17,36H,9-10H2,1-3H3,(H,37,42)/b36-14+,38-15?.

What are the key properties of 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[(3,3,3-trifluoro-2-methanimidoylpropylidene)amino]-1-benzofuran-3-carboxamide?

5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[(3,3,3-trifluoro-2-methanimidoylpropylidene)amino]-1-benzofuran-3-carboxamide has a molecular weight of 654.65 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-[(3,3,3-trifluoro-2-methanimidoylpropylidene)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123377862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).