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

C24H21F3N6O2 — CID 121265737

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

N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 121265737) has the molecular formula C24H21F3N6O2 and a molecular weight of 482.47 g/mol. Its IUPAC name is N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
• PubChem CID: 121265737
• Molecular Formula: C24H21F3N6O2
• Molecular Weight: 482.47 g/mol
• Exact Mass: 482.17
• IUPAC Name: N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
• SMILES: COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C24H21F3N6O2/c1-35-18-10-14(33-17-4-2-3-15(17)21-22(33)23(28)31-12-30-21)6-7-16(18)32-20(34)9-13-5-8-19(29-11-13)24(25,26)27/h5-8,10-12H,2-4,9H2,1H3,(H,32,34)(H2,28,30,31)
• InChIKey: CQWVDRLBVLKCNV-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.47
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide (CID 121265737) is N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide.

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

The canonical SMILES for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide is COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1ccc(C(F)(F)F)nc1.

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

The InChIKey is CQWVDRLBVLKCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2/c1-35-18-10-14(33-17-4-2-3-15(17)21-22(33)23(28)31-12-30-21)6-7-16(18)32-20(34)9-13-5-8-19(29-11-13)24(25,26)27/h5-8,10-12H,2-4,9H2,1H3,(H,32,34)(H2,28,30,31).

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

N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 482.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 121265737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).