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

C28H30F3N7O — CID 59186250

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

N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 59186250) has the molecular formula C28H30F3N7O and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[3-(trifluoromethyl)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-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
• PubChem CID: 59186250
• Molecular Formula: C28H30F3N7O
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.25
• IUPAC Name: N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
• SMILES: CN1CCN(CCCNC(=O)c2ccc(Nc3nc4cccc(-c5cccc(C(F)(F)F)c5)n4n3)cc2)CC1
• InChI: InChI=1S/C28H30F3N7O/c1-36-15-17-37(18-16-36)14-4-13-32-26(39)20-9-11-23(12-10-20)33-27-34-25-8-3-7-24(38(25)35-27)21-5-2-6-22(19-21)28(29,30)31/h2-3,5-12,19H,4,13-18H2,1H3,(H,32,39)(H,33,35)
• InChIKey: XQOLQNSWYCRUEF-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 77.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[3-(trifluoromethyl)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-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 59186250) is N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[3-(trifluoromethyl)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-[3-(trifluoromethyl)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-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is CN1CCN(CCCNC(=O)c2ccc(Nc3nc4cccc(-c5cccc(C(F)(F)F)c5)n4n3)cc2)CC1.

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

The InChIKey is XQOLQNSWYCRUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O/c1-36-15-17-37(18-16-36)14-4-13-32-26(39)20-9-11-23(12-10-20)33-27-34-25-8-3-7-24(38(25)35-27)21-5-2-6-22(19-21)28(29,30)31/h2-3,5-12,19H,4,13-18H2,1H3,(H,32,39)(H,33,35).

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

N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 537.59 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 59186250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).