5-benzyl-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-9-methyl-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide

C26H22F2N8O2 — CID 176628850

About 5-benzyl-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-9-methyl-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-9-methyl-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 176628850) has the molecular formula C26H22F2N8O2 and a molecular weight of 516.51 g/mol. Its IUPAC name is 5-benzyl-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-9-methyl-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-9-methyl-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 176628850
• Molecular Formula: C26H22F2N8O2
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.18
• IUPAC Name: 5-benzyl-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-9-methyl-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)Cn2cc(-c3cnn(C(F)F)c3)c3cccc1c32
• InChI: InChI=1S/C26H22F2N8O2/c1-34-20-9-5-8-17-18(16-11-29-36(12-16)26(27)28)13-35(22(17)20)14-19(25(34)38)30-24(37)23-31-21(32-33-23)10-15-6-3-2-4-7-15/h2-9,11-13,19,26H,10,14H2,1H3,(H,30,37)(H,31,32,33)
• InChIKey: SQGMNBUYEHCXPR-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 113.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-9-methyl-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-benzyl-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-9-methyl-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide (CID 176628850) is 5-benzyl-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-9-methyl-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-benzyl-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-9-methyl-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-benzyl-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-9-methyl-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)Cn2cc(-c3cnn(C(F)F)c3)c3cccc1c32.

What is the InChIKey of 5-benzyl-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-9-methyl-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is SQGMNBUYEHCXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N8O2/c1-34-20-9-5-8-17-18(16-11-29-36(12-16)26(27)28)13-35(22(17)20)14-19(25(34)38)30-24(37)23-31-21(32-33-23)10-15-6-3-2-4-7-15/h2-9,11-13,19,26H,10,14H2,1H3,(H,30,37)(H,31,32,33).

What are the key properties of 5-benzyl-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-9-methyl-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide?

5-benzyl-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-9-methyl-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 516.51 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-9-methyl-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 176628850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).