3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C26H30F4N8O — CID 71034869

About 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 71034869) has the molecular formula C26H30F4N8O and a molecular weight of 546.57 g/mol. Its IUPAC name is 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 71034869
• Molecular Formula: C26H30F4N8O
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.25
• IUPAC Name: 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: CNCCN(C)c1cc(NC(=O)c2ccc(C)c(N3C=C(c4cnn(C)c4C)NN3)c2)cc(C(F)(F)F)c1F
• InChI: InChI=1S/C26H30F4N8O/c1-15-6-7-17(10-22(15)38-14-21(34-35-38)19-13-32-37(5)16(19)2)25(39)33-18-11-20(26(28,29)30)24(27)23(12-18)36(4)9-8-31-3/h6-7,10-14,31,34-35H,8-9H2,1-5H3,(H,33,39)
• InChIKey: QDOJJMIJFKLQLR-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 89.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 71034869) is 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is CNCCN(C)c1cc(NC(=O)c2ccc(C)c(N3C=C(c4cnn(C)c4C)NN3)c2)cc(C(F)(F)F)c1F.

What is the InChIKey of 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is QDOJJMIJFKLQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N8O/c1-15-6-7-17(10-22(15)38-14-21(34-35-38)19-13-32-37(5)16(19)2)25(39)33-18-11-20(26(28,29)30)24(27)23(12-18)36(4)9-8-31-3/h6-7,10-14,31,34-35H,8-9H2,1-5H3,(H,33,39).

What are the key properties of 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 546.57 g/mol, XLogP of 3.93, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 71034869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).