3-[6-[4-[[2-[ethyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid

C28H28F6N6O5 — CID 86590502

About 3-[6-[4-[[2-[ethyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid

3-[6-[4-[[2-[ethyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 86590502) has the molecular formula C28H28F6N6O5 and a molecular weight of 642.56 g/mol. Its IUPAC name is 3-[6-[4-[[2-[ethyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[6-[4-[[2-[ethyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 86590502
• Molecular Formula: C28H28F6N6O5
• Molecular Weight: 642.56 g/mol
• Exact Mass: 642.20
• IUPAC Name: 3-[6-[4-[[2-[ethyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CCN(C)CC(=O)N(C)c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H27F3N6O3.C2HF3O2/c1-4-32(2)15-21(36)33(3)17-8-10-18(11-9-17)34-13-12-20-22(25(34)38)35(31-23(20)26(27,28)29)19-7-5-6-16(14-19)24(30)37;3-2(4,5)1(6)7/h5-11,14H,4,12-13,15H2,1-3H3,(H2,30,37);(H,6,7)
• InChIKey: ILHNDLLEMYKDIE-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 142.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.56
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[2-[ethyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[6-[4-[[2-[ethyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid (CID 86590502) is 3-[6-[4-[[2-[ethyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[6-[4-[[2-[ethyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[6-[4-[[2-[ethyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid is CCN(C)CC(=O)N(C)c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[6-[4-[[2-[ethyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is ILHNDLLEMYKDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3.C2HF3O2/c1-4-32(2)15-21(36)33(3)17-8-10-18(11-9-17)34-13-12-20-22(25(34)38)35(31-23(20)26(27,28)29)19-7-5-6-16(14-19)24(30)37;3-2(4,5)1(6)7/h5-11,14H,4,12-13,15H2,1-3H3,(H2,30,37);(H,6,7).

What are the key properties of 3-[6-[4-[[2-[ethyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid?

3-[6-[4-[[2-[ethyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 642.56 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[2-[ethyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86590502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).