3-N-cyclobutyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-1,7-naphthyridine-3,6-dicarboxamide;4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-6-(4-methylpiperazine-1-carbonyl)-1,7-naphthyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C49H50F3N11O8 — CID 87750124

About 3-N-cyclobutyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-1,7-naphthyridine-3,6-dicarboxamide;4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-6-(4-methylpiperazine-1-carbonyl)-1,7-naphthyridine-3-carboxamide;2,2,2-trifluoroacetic acid

3-N-cyclobutyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-1,7-naphthyridine-3,6-dicarboxamide;4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-6-(4-methylpiperazine-1-carbonyl)-1,7-naphthyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87750124) has the molecular formula C49H50F3N11O8 and a molecular weight of 978.00 g/mol. Its IUPAC name is 3-N-cyclobutyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-1,7-naphthyridine-3,6-dicarboxamide;4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-6-(4-methylpiperazine-1-carbonyl)-1,7-naphthyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-N-cyclobutyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-1,7-naphthyridine-3,6-dicarboxamide;4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-6-(4-methylpiperazine-1-carbonyl)-1,7-naphthyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87750124
• Molecular Formula: C49H50F3N11O8
• Molecular Weight: 978.00 g/mol
• Exact Mass: 977.38
• IUPAC Name: 3-N-cyclobutyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-1,7-naphthyridine-3,6-dicarboxamide;4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-6-(4-methylpiperazine-1-carbonyl)-1,7-naphthyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(C(=O)N2CCN(C)CC2)cc2c(Nc3cccc4c3CCO4)c(C(N)=O)cnc12.Cc1nc(C(N)=O)cc2c(Nc3cccc4c3CCO4)c(C(=O)NC3CCC3)cnc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26N6O3.C23H23N5O3.C2HF3O2/c1-14-21-16(12-19(27-14)24(32)30-9-7-29(2)8-10-30)22(17(13-26-21)23(25)31)28-18-4-3-5-20-15(18)6-11-33-20;1-12-20-15(10-18(26-12)22(24)29)21(16(11-25-20)23(30)27-13-4-2-5-13)28-17-6-3-7-19-14(17)8-9-31-19;3-2(4,5)1(6)7/h3-5,12-13H,6-11H2,1-2H3,(H2,25,31)(H,26,28);3,6-7,10-11,13H,2,4-5,8-9H2,1H3,(H2,24,29)(H,25,28)(H,27,30);(H,6,7)
• InChIKey: PPEDMFFHAQFFMO-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 270.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	978.00
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclobutyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-1,7-naphthyridine-3,6-dicarboxamide;4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-6-(4-methylpiperazine-1-carbonyl)-1,7-naphthyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-N-cyclobutyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-1,7-naphthyridine-3,6-dicarboxamide;4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-6-(4-methylpiperazine-1-carbonyl)-1,7-naphthyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 87750124) is 3-N-cyclobutyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-1,7-naphthyridine-3,6-dicarboxamide;4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-6-(4-methylpiperazine-1-carbonyl)-1,7-naphthyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-N-cyclobutyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-1,7-naphthyridine-3,6-dicarboxamide;4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-6-(4-methylpiperazine-1-carbonyl)-1,7-naphthyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-N-cyclobutyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-1,7-naphthyridine-3,6-dicarboxamide;4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-6-(4-methylpiperazine-1-carbonyl)-1,7-naphthyridine-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(C(=O)N2CCN(C)CC2)cc2c(Nc3cccc4c3CCO4)c(C(N)=O)cnc12.Cc1nc(C(N)=O)cc2c(Nc3cccc4c3CCO4)c(C(=O)NC3CCC3)cnc12.O=C(O)C(F)(F)F.

What is the InChIKey of 3-N-cyclobutyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-1,7-naphthyridine-3,6-dicarboxamide;4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-6-(4-methylpiperazine-1-carbonyl)-1,7-naphthyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is PPEDMFFHAQFFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3.C23H23N5O3.C2HF3O2/c1-14-21-16(12-19(27-14)24(32)30-9-7-29(2)8-10-30)22(17(13-26-21)23(25)31)28-18-4-3-5-20-15(18)6-11-33-20;1-12-20-15(10-18(26-12)22(24)29)21(16(11-25-20)23(30)27-13-4-2-5-13)28-17-6-3-7-19-14(17)8-9-31-19;3-2(4,5)1(6)7/h3-5,12-13H,6-11H2,1-2H3,(H2,25,31)(H,26,28);3,6-7,10-11,13H,2,4-5,8-9H2,1H3,(H2,24,29)(H,25,28)(H,27,30);(H,6,7).

What are the key properties of 3-N-cyclobutyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-1,7-naphthyridine-3,6-dicarboxamide;4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-6-(4-methylpiperazine-1-carbonyl)-1,7-naphthyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

3-N-cyclobutyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-1,7-naphthyridine-3,6-dicarboxamide;4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-6-(4-methylpiperazine-1-carbonyl)-1,7-naphthyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 978.00 g/mol, XLogP of 5.73, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-cyclobutyl-4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-1,7-naphthyridine-3,6-dicarboxamide;4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-methyl-6-(4-methylpiperazine-1-carbonyl)-1,7-naphthyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87750124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).