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;hydrochloride

C28H31Cl2F3N6O2 — CID 68892166

IUPACN-(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;hydrochloride
SMILESCc1nn2c(=O)n(Cc3ccccc3)c(C(C(C)C)N(CCCN)C(=O)c3ccccc3C(F)(F)F)nc2c1Cl.Cl
InChIInChI=1S/C28H30ClF3N6O2.ClH/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;1H
InChIKeyGTWWPDXFCOIWIC-UHFFFAOYSA-N
MW611.50 g/mol
LogP5.53
Rot. Bonds9

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;hydrochloride

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;hydrochloride (PubChem CID 68892166) has the molecular formula C28H31Cl2F3N6O2 and a molecular weight of 611.50 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;hydrochloride.

Molecular Properties

Compound NameN-(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;hydrochloride
PubChem CID68892166
Molecular FormulaC28H31Cl2F3N6O2
Molecular Weight611.50 g/mol
Exact Mass610.18
IUPAC NameN-(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;hydrochloride
SMILESCc1nn2c(=O)n(Cc3ccccc3)c(C(C(C)C)N(CCCN)C(=O)c3ccccc3C(F)(F)F)nc2c1Cl.Cl
InChIInChI=1S/C28H30ClF3N6O2.ClH/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;1H
InChIKeyGTWWPDXFCOIWIC-UHFFFAOYSA-N
XLogP5.53
TPSA98.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.50
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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;hydrochloride with MolForge

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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;hydrochloride?
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;hydrochloride (CID 68892166) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cc1nn2c(=O)n(Cc3ccccc3)c(C(C(C)C)N(CCCN)C(=O)c3ccccc3C(F)(F)F)nc2c1Cl.Cl.
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;hydrochloride?
The InChIKey is GTWWPDXFCOIWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N6O2.ClH/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;1H.
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;hydrochloride?
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;hydrochloride has a molecular weight of 611.50 g/mol, XLogP of 5.53, 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;hydrochloride is sourced from PubChem (CID 68892166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).