4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide

C26H19F3N10O — CID 71459043

About 4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide

4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide (PubChem CID 71459043) has the molecular formula C26H19F3N10O and a molecular weight of 544.50 g/mol. Its IUPAC name is 4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
• PubChem CID: 71459043
• Molecular Formula: C26H19F3N10O
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.17
• IUPAC Name: 4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
• SMILES: Cc1ncn(-c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C26H19F3N10O/c1-14-3-4-16(6-23(14)38-12-22(34-37-38)17-5-18-11-32-35-24(18)30-10-17)25(40)33-20-7-19(26(27,28)29)8-21(9-20)39-13-31-15(2)36-39/h3-13H,1-2H3,(H,33,40)(H,30,32,35)
• InChIKey: UOVRWDKWWSPLGT-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 132.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?

The IUPAC name of 4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide (CID 71459043) is 4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide.

What is the SMILES notation for 4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?

The canonical SMILES for 4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide is Cc1ncn(-c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc(C(F)(F)F)c2)n1.

What is the InChIKey of 4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?

The InChIKey is UOVRWDKWWSPLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N10O/c1-14-3-4-16(6-23(14)38-12-22(34-37-38)17-5-18-11-32-35-24(18)30-10-17)25(40)33-20-7-19(26(27,28)29)8-21(9-20)39-13-31-15(2)36-39/h3-13H,1-2H3,(H,33,40)(H,30,32,35).

What are the key properties of 4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?

4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide has a molecular weight of 544.50 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 71459043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).