2-[2-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1H-pyrazol-2-ium-5-yl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C62H53F2N12O8S2+ — CID 123801238

About 2-[2-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1H-pyrazol-2-ium-5-yl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-[2-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1H-pyrazol-2-ium-5-yl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123801238) has the molecular formula C62H53F2N12O8S2+ and a molecular weight of 1196.31 g/mol. Its IUPAC name is 2-[2-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1H-pyrazol-2-ium-5-yl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1H-pyrazol-2-ium-5-yl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123801238
• Molecular Formula: C62H53F2N12O8S2+
• Molecular Weight: 1196.31 g/mol
• Exact Mass: 1195.35
• IUPAC Name: 2-[2-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1H-pyrazol-2-ium-5-yl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2cc[n+](-c3cc(F)c4cc5n(c4c3)CCc3ccc(-c4cc6c(C(=O)NC)c(-c7c(C)n[nH]c7C)oc6cc4N(C)S(C)(=O)=O)nc3-5)[nH]2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CC4)cc12
• InChI: InChI=1S/C62H52F2N12O8S2/c1-30-54(31(2)70-69-30)60-56(62(78)66-4)40-25-38(48(29-53(40)84-60)73(6)86(8,81)82)44-15-13-33-17-20-75-49-23-34(22-42(64)36(49)27-51(75)58(33)68-44)76-21-18-45(71-76)59-55(61(77)65-3)39-24-37(47(28-52(39)83-59)72(5)85(7,79)80)43-14-12-32-16-19-74-46-11-9-10-41(63)35(46)26-50(74)57(32)67-43/h9-15,18,21-29H,16-17,19-20H2,1-8H3,(H3,65,66,69,70,77,78)/p+1
• InChIKey: GWFRJZTUAGCIIU-UHFFFAOYSA-O
• XLogP: 9.73
• TPSA: 243.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.31
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1H-pyrazol-2-ium-5-yl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-[2-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1H-pyrazol-2-ium-5-yl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123801238) is 2-[2-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1H-pyrazol-2-ium-5-yl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-[2-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1H-pyrazol-2-ium-5-yl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-[2-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1H-pyrazol-2-ium-5-yl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2cc[n+](-c3cc(F)c4cc5n(c4c3)CCc3ccc(-c4cc6c(C(=O)NC)c(-c7c(C)n[nH]c7C)oc6cc4N(C)S(C)(=O)=O)nc3-5)[nH]2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CC4)cc12.

What is the InChIKey of 2-[2-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1H-pyrazol-2-ium-5-yl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is GWFRJZTUAGCIIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H52F2N12O8S2/c1-30-54(31(2)70-69-30)60-56(62(78)66-4)40-25-38(48(29-53(40)84-60)73(6)86(8,81)82)44-15-13-33-17-20-75-49-23-34(22-42(64)36(49)27-51(75)58(33)68-44)76-21-18-45(71-76)59-55(61(77)65-3)39-24-37(47(28-52(39)83-59)72(5)85(7,79)80)43-14-12-32-16-19-74-46-11-9-10-41(63)35(46)26-50(74)57(32)67-43/h9-15,18,21-29H,16-17,19-20H2,1-8H3,(H3,65,66,69,70,77,78)/p+1.

What are the key properties of 2-[2-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1H-pyrazol-2-ium-5-yl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

2-[2-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1H-pyrazol-2-ium-5-yl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 1196.31 g/mol, XLogP of 9.73, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-9-yl]-1H-pyrazol-2-ium-5-yl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123801238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).