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

C30H28F3N5O2 — CID 10187425

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

3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 10187425) has the molecular formula C30H28F3N5O2 and a molecular weight of 547.58 g/mol. Its IUPAC name is 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

Molecular Properties

• Compound Name: 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
• PubChem CID: 10187425
• Molecular Formula: C30H28F3N5O2
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.22
• IUPAC Name: 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
• SMILES: CCN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1
• InChI: InChI=1S/C30H28F3N5O2/c1-3-36(2)18-21-7-4-5-10-24(21)19-11-13-22(14-12-19)37-16-15-25-26(29(37)40)38(35-27(25)30(31,32)33)23-9-6-8-20(17-23)28(34)39/h4-14,17H,3,15-16,18H2,1-2H3,(H2,34,39)
• InChIKey: TZPVNYZHJNIAGT-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 84.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 10187425) is 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

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

The canonical SMILES for 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is CCN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1.

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

The InChIKey is TZPVNYZHJNIAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O2/c1-3-36(2)18-21-7-4-5-10-24(21)19-11-13-22(14-12-19)37-16-15-25-26(29(37)40)38(35-27(25)30(31,32)33)23-9-6-8-20(17-23)28(34)39/h4-14,17H,3,15-16,18H2,1-2H3,(H2,34,39).

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

3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide has a molecular weight of 547.58 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 10187425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).