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

C24H21F3N6O2 — CID 121265593

IUPAC2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCOc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H21F3N6O2/c1-35-18-10-15(33-17-4-2-3-16(17)21-22(33)23(28)31-12-30-21)7-5-13(18)9-20(34)32-14-6-8-19(29-11-14)24(25,26)27/h5-8,10-12H,2-4,9H2,1H3,(H,32,34)(H2,28,30,31)
InChIKeyZBSDRBBSENTZOY-UHFFFAOYSA-N
MW482.47 g/mol
LogP4.09
Rot. Bonds5

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

2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 121265593) has the molecular formula C24H21F3N6O2 and a molecular weight of 482.47 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)-2-methoxyphenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID121265593
Molecular FormulaC24H21F3N6O2
Molecular Weight482.47 g/mol
Exact Mass482.17
IUPAC Name2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCOc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H21F3N6O2/c1-35-18-10-15(33-17-4-2-3-16(17)21-22(33)23(28)31-12-30-21)7-5-13(18)9-20(34)32-14-6-8-19(29-11-14)24(25,26)27/h5-8,10-12H,2-4,9H2,1H3,(H,32,34)(H2,28,30,31)
InChIKeyZBSDRBBSENTZOY-UHFFFAOYSA-N
XLogP4.09
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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)-2-methoxyphenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]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)-2-methoxyphenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide (CID 121265593) is 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]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)-2-methoxyphenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]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)-2-methoxyphenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide is COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc(C(F)(F)F)nc1.
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)-2-methoxyphenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is ZBSDRBBSENTZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2/c1-35-18-10-15(33-17-4-2-3-16(17)21-22(33)23(28)31-12-30-21)7-5-13(18)9-20(34)32-14-6-8-19(29-11-14)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 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[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 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 121265593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).