3-N-(cyclopentylmethyl)-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-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid

C52H56F3N11O8 — CID 87749987

About 3-N-(cyclopentylmethyl)-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-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid

3-N-(cyclopentylmethyl)-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-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87749987) has the molecular formula C52H56F3N11O8 and a molecular weight of 1020.08 g/mol. Its IUPAC name is 3-N-(cyclopentylmethyl)-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-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-N-(cyclopentylmethyl)-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-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87749987
• Molecular Formula: C52H56F3N11O8
• Molecular Weight: 1020.08 g/mol
• Exact Mass: 1019.43
• IUPAC Name: 3-N-(cyclopentylmethyl)-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-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(C(=O)NC2CCN(C)CC2)cc2c(Nc3cccc4c3CCO4)c(C(N)=O)cnc12.Cc1nc(C(N)=O)cc2c(Nc3cccc4c3CCO4)c(C(=O)NCC3CCCC3)cnc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H28N6O3.C25H27N5O3.C2HF3O2/c1-14-22-17(12-20(28-14)25(33)29-15-6-9-31(2)10-7-15)23(18(13-27-22)24(26)32)30-19-4-3-5-21-16(19)8-11-34-21;1-14-22-17(11-20(29-14)24(26)31)23(30-19-7-4-8-21-16(19)9-10-33-21)18(13-27-22)25(32)28-12-15-5-2-3-6-15;3-2(4,5)1(6)7/h3-5,12-13,15H,6-11H2,1-2H3,(H2,26,32)(H,27,30)(H,29,33);4,7-8,11,13,15H,2-3,5-6,9-10,12H2,1H3,(H2,26,31)(H,27,30)(H,28,32);(H,6,7)
• InChIKey: KPYZQKXVVOBFAH-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 279.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1020.08
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-N-(cyclopentylmethyl)-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-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-N-(cyclopentylmethyl)-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-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid (CID 87749987) is 3-N-(cyclopentylmethyl)-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-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-N-(cyclopentylmethyl)-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-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-N-(cyclopentylmethyl)-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-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid is Cc1nc(C(=O)NC2CCN(C)CC2)cc2c(Nc3cccc4c3CCO4)c(C(N)=O)cnc12.Cc1nc(C(N)=O)cc2c(Nc3cccc4c3CCO4)c(C(=O)NCC3CCCC3)cnc12.O=C(O)C(F)(F)F.

What is the InChIKey of 3-N-(cyclopentylmethyl)-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-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is KPYZQKXVVOBFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3.C25H27N5O3.C2HF3O2/c1-14-22-17(12-20(28-14)25(33)29-15-6-9-31(2)10-7-15)23(18(13-27-22)24(26)32)30-19-4-3-5-21-16(19)8-11-34-21;1-14-22-17(11-20(29-14)24(26)31)23(30-19-7-4-8-21-16(19)9-10-33-21)18(13-27-22)25(32)28-12-15-5-2-3-6-15;3-2(4,5)1(6)7/h3-5,12-13,15H,6-11H2,1-2H3,(H2,26,32)(H,27,30)(H,29,33);4,7-8,11,13,15H,2-3,5-6,9-10,12H2,1H3,(H2,26,31)(H,27,30)(H,28,32);(H,6,7).

What are the key properties of 3-N-(cyclopentylmethyl)-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-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid?

3-N-(cyclopentylmethyl)-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-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 1020.08 g/mol, XLogP of 6.81, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(cyclopentylmethyl)-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-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87749987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).