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)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide

C22H17F3N6O2 — CID 121265580

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)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]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)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 121265580) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 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)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]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)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
• PubChem CID: 121265580
• Molecular Formula: C22H17F3N6O2
• Molecular Weight: 454.41 g/mol
• Exact Mass: 454.14
• 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)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
• SMILES: Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(C(F)(F)F)nc5)cc4)c12)COC3
• InChI: InChI=1S/C22H17F3N6O2/c23-22(24,25)17-6-1-12(8-27-17)7-18(32)30-13-2-4-14(5-3-13)31-16-10-33-9-15(16)19-20(31)21(26)29-11-28-19/h1-6,8,11H,7,9-10H2,(H,30,32)(H2,26,28,29)
• InChIKey: RSWBBHVPUAJKRN-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.41
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]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)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide (CID 121265580) 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)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]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)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]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)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide is Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(C(F)(F)F)nc5)cc4)c12)COC3.

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)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide?

The InChIKey is RSWBBHVPUAJKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c23-22(24,25)17-6-1-12(8-27-17)7-18(32)30-13-2-4-14(5-3-13)31-16-10-33-9-15(16)19-20(31)21(26)29-11-28-19/h1-6,8,11H,7,9-10H2,(H,30,32)(H2,26,28,29).

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)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]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)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 454.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 121265580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).