N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-2-(trifluoromethyl)benzamide

C28H30ClF3N6O2 — CID 68892167

About N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-2-(trifluoromethyl)benzamide

N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-2-(trifluoromethyl)benzamide (PubChem CID 68892167) has the molecular formula C28H30ClF3N6O2 and a molecular weight of 575.04 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 68892167
• Molecular Formula: C28H30ClF3N6O2
• Molecular Weight: 575.04 g/mol
• Exact Mass: 574.21
• IUPAC Name: N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-2-(trifluoromethyl)benzamide
• SMILES: Cc1nn2c(=O)n(Cc3ccccc3)c(C(C(C)C)N(CCCN)C(=O)c3ccccc3C(F)(F)F)nc2c1Cl
• InChI: InChI=1S/C28H30ClF3N6O2/c1-17(2)23(36(15-9-14-33)26(39)20-12-7-8-13-21(20)28(30,31)32)25-34-24-22(29)18(3)35-38(24)27(40)37(25)16-19-10-5-4-6-11-19/h4-8,10-13,17,23H,9,14-16,33H2,1-3H3
• InChIKey: VUEJUMUUTRZVMA-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 98.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.04
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-2-(trifluoromethyl)benzamide (CID 68892167) is N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-2-(trifluoromethyl)benzamide is Cc1nn2c(=O)n(Cc3ccccc3)c(C(C(C)C)N(CCCN)C(=O)c3ccccc3C(F)(F)F)nc2c1Cl.

What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-2-(trifluoromethyl)benzamide?

The InChIKey is VUEJUMUUTRZVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N6O2/c1-17(2)23(36(15-9-14-33)26(39)20-12-7-8-13-21(20)28(30,31)32)25-34-24-22(29)18(3)35-38(24)27(40)37(25)16-19-10-5-4-6-11-19/h4-8,10-13,17,23H,9,14-16,33H2,1-3H3.

What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-2-(trifluoromethyl)benzamide?

N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-2-(trifluoromethyl)benzamide has a molecular weight of 575.04 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-N-[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 68892167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).