3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]benzamide

C26H30F3N9O — CID 147669805

About 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]benzamide

3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 147669805) has the molecular formula C26H30F3N9O and a molecular weight of 541.58 g/mol. Its IUPAC name is 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 147669805
• Molecular Formula: C26H30F3N9O
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.25
• IUPAC Name: 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(N3CCN(C)CC3)n2)cc1N1C=C(c2cnn(C)c2C)NN1
• InChI: InChI=1S/C26H30F3N9O/c1-16-5-6-18(11-22(16)38-15-21(33-34-38)20-14-30-36(4)17(20)2)25(39)32-23-12-19(26(27,28)29)13-24(31-23)37-9-7-35(3)8-10-37/h5-6,11-15,33-34H,7-10H2,1-4H3,(H,31,32,39)
• InChIKey: GMZXDQPUOTUEOZ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 93.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 147669805) is 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(N3CCN(C)CC3)n2)cc1N1C=C(c2cnn(C)c2C)NN1.

What is the InChIKey of 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is GMZXDQPUOTUEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N9O/c1-16-5-6-18(11-22(16)38-15-21(33-34-38)20-14-30-36(4)17(20)2)25(39)32-23-12-19(26(27,28)29)13-24(31-23)37-9-7-35(3)8-10-37/h5-6,11-15,33-34H,7-10H2,1-4H3,(H,31,32,39).

What are the key properties of 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]benzamide?

3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 541.58 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 147669805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).