5-[6-(azetidin-1-ylmethyl)-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;ethane

C39H39F2N5O4S — CID 144681481

About 5-[6-(azetidin-1-ylmethyl)-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;ethane

5-[6-(azetidin-1-ylmethyl)-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;ethane (PubChem CID 144681481) has the molecular formula C39H39F2N5O4S and a molecular weight of 711.84 g/mol. Its IUPAC name is 5-[6-(azetidin-1-ylmethyl)-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;ethane.

Molecular Properties

• Compound Name: 5-[6-(azetidin-1-ylmethyl)-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;ethane
• PubChem CID: 144681481
• Molecular Formula: C39H39F2N5O4S
• Molecular Weight: 711.84 g/mol
• Exact Mass: 711.27
• IUPAC Name: 5-[6-(azetidin-1-ylmethyl)-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;ethane
• SMILES: CC.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3C(CN3CCC3)C4)cc12
• InChI: InChI=1S/C37H33F2N5O4S.C2H6/c1-40-37(45)34-27-17-26(31(42(2)49(3,46)47)19-33(27)48-36(34)21-8-11-23(38)12-9-21)29-13-10-22-16-24(20-43-14-5-15-43)44-30-7-4-6-28(39)25(30)18-32(44)35(22)41-29;1-2/h4,6-13,17-19,24H,5,14-16,20H2,1-3H3,(H,40,45);1-2H3
• InChIKey: UBNABYAQVDDTJD-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 100.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.84
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[6-(azetidin-1-ylmethyl)-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;ethane?

The IUPAC name of 5-[6-(azetidin-1-ylmethyl)-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;ethane (CID 144681481) is 5-[6-(azetidin-1-ylmethyl)-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;ethane.

What is the SMILES notation for 5-[6-(azetidin-1-ylmethyl)-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;ethane?

The canonical SMILES for 5-[6-(azetidin-1-ylmethyl)-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;ethane is CC.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3C(CN3CCC3)C4)cc12.

What is the InChIKey of 5-[6-(azetidin-1-ylmethyl)-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;ethane?

The InChIKey is UBNABYAQVDDTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F2N5O4S.C2H6/c1-40-37(45)34-27-17-26(31(42(2)49(3,46)47)19-33(27)48-36(34)21-8-11-23(38)12-9-21)29-13-10-22-16-24(20-43-14-5-15-43)44-30-7-4-6-28(39)25(30)18-32(44)35(22)41-29;1-2/h4,6-13,17-19,24H,5,14-16,20H2,1-3H3,(H,40,45);1-2H3.

What are the key properties of 5-[6-(azetidin-1-ylmethyl)-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;ethane?

5-[6-(azetidin-1-ylmethyl)-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;ethane has a molecular weight of 711.84 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(azetidin-1-ylmethyl)-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;ethane is sourced from PubChem (CID 144681481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).