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

C21H18F3N7O3 — CID 121265817

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

N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 121265817) has the molecular formula C21H18F3N7O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
• PubChem CID: 121265817
• Molecular Formula: C21H18F3N7O3
• Molecular Weight: 473.42 g/mol
• Exact Mass: 473.14
• IUPAC Name: N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
• SMILES: COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cn1ccc(C(F)(F)F)n1
• InChI: InChI=1S/C21H18F3N7O3/c1-33-15-6-11(31-14-9-34-8-12(14)18-19(31)20(25)27-10-26-18)2-3-13(15)28-17(32)7-30-5-4-16(29-30)21(22,23)24/h2-6,10H,7-9H2,1H3,(H,28,32)(H2,25,26,27)
• InChIKey: DXOSUPAKSPXBGS-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 122.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.42
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 121265817) is N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

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

The canonical SMILES for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cn1ccc(C(F)(F)F)n1.

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

The InChIKey is DXOSUPAKSPXBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O3/c1-33-15-6-11(31-14-9-34-8-12(14)18-19(31)20(25)27-10-26-18)2-3-13(15)28-17(32)7-30-5-4-16(29-30)21(22,23)24/h2-6,10H,7-9H2,1H3,(H,28,32)(H2,25,26,27).

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

N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 473.42 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 121265817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).