2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetamide

C21H17F3N6O2 — CID 121265586

About 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetamide

2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetamide (PubChem CID 121265586) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetamide
• PubChem CID: 121265586
• Molecular Formula: C21H17F3N6O2
• Molecular Weight: 442.40 g/mol
• Exact Mass: 442.14
• IUPAC Name: 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetamide
• SMILES: Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5nc(C(F)(F)F)co5)cc4)c12)CCC3
• InChI: InChI=1S/C21H17F3N6O2/c22-21(23,24)15-9-32-20(28-15)29-16(31)8-11-4-6-12(7-5-11)30-14-3-1-2-13(14)17-18(30)19(25)27-10-26-17/h4-7,9-10H,1-3,8H2,(H2,25,26,27)(H,28,29,31)
• InChIKey: ZZZWPOWGYZGAQZ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 111.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.40
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetamide?

The IUPAC name of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetamide (CID 121265586) is 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetamide.

What is the SMILES notation for 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetamide?

The canonical SMILES for 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetamide is Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5nc(C(F)(F)F)co5)cc4)c12)CCC3.

What is the InChIKey of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetamide?

The InChIKey is ZZZWPOWGYZGAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c22-21(23,24)15-9-32-20(28-15)29-16(31)8-11-4-6-12(7-5-11)30-14-3-1-2-13(14)17-18(30)19(25)27-10-26-17/h4-7,9-10H,1-3,8H2,(H2,25,26,27)(H,28,29,31).

What are the key properties of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetamide?

2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetamide has a molecular weight of 442.40 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetamide is sourced from PubChem (CID 121265586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).