N-[3-[6-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]-2,2,2-trifluoroacetamide

C29H30F6N6O3 — CID 87941005

About N-[3-[6-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]-2,2,2-trifluoroacetamide

N-[3-[6-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 87941005) has the molecular formula C29H30F6N6O3 and a molecular weight of 624.59 g/mol. Its IUPAC name is N-[3-[6-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[6-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]-2,2,2-trifluoroacetamide
• PubChem CID: 87941005
• Molecular Formula: C29H30F6N6O3
• Molecular Weight: 624.59 g/mol
• Exact Mass: 624.23
• IUPAC Name: N-[3-[6-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]-2,2,2-trifluoroacetamide
• SMILES: CCCCN(C)CC(=O)N(C)c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(NC(=O)C(F)(F)F)c4)c3C2=O)cc1
• InChI: InChI=1S/C29H30F6N6O3/c1-4-5-14-38(2)17-23(42)39(3)19-9-11-20(12-10-19)40-15-13-22-24(26(40)43)41(37-25(22)28(30,31)32)21-8-6-7-18(16-21)36-27(44)29(33,34)35/h6-12,16H,4-5,13-15,17H2,1-3H3,(H,36,44)
• InChIKey: RIRIAZMPRLUIRK-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.59
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[6-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]-2,2,2-trifluoroacetamide (CID 87941005) is N-[3-[6-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]-2,2,2-trifluoroacetamide.

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

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

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

The InChIKey is RIRIAZMPRLUIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N6O3/c1-4-5-14-38(2)17-23(42)39(3)19-9-11-20(12-10-19)40-15-13-22-24(26(40)43)41(37-25(22)28(30,31)32)21-8-6-7-18(16-21)36-27(44)29(33,34)35/h6-12,16H,4-5,13-15,17H2,1-3H3,(H,36,44).

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

N-[3-[6-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 624.59 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87941005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).