N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C28H30F3N7O2 — CID 44556066

About N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 44556066) has the molecular formula C28H30F3N7O2 and a molecular weight of 553.59 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
• PubChem CID: 44556066
• Molecular Formula: C28H30F3N7O2
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.24
• IUPAC Name: N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
• SMILES: CN1CCN(CCCNC(=O)c2ccc(Nc3nc4cccc(-c5ccc(OC(F)(F)F)cc5)n4n3)cc2)CC1
• InChI: InChI=1S/C28H30F3N7O2/c1-36-16-18-37(19-17-36)15-3-14-32-26(39)21-6-10-22(11-7-21)33-27-34-25-5-2-4-24(38(25)35-27)20-8-12-23(13-9-20)40-28(29,30)31/h2,4-13H,3,14-19H2,1H3,(H,32,39)(H,33,35)
• InChIKey: VNGCFSFGNKLTMA-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 87.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?

The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 44556066) is N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?

The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is CN1CCN(CCCNC(=O)c2ccc(Nc3nc4cccc(-c5ccc(OC(F)(F)F)cc5)n4n3)cc2)CC1.

What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?

The InChIKey is VNGCFSFGNKLTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O2/c1-36-16-18-37(19-17-36)15-3-14-32-26(39)21-6-10-22(11-7-21)33-27-34-25-5-2-4-24(38(25)35-27)20-8-12-23(13-9-20)40-28(29,30)31/h2,4-13H,3,14-19H2,1H3,(H,32,39)(H,33,35).

What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?

N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 553.59 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 44556066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).