3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-fluoro-6-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide

C21H18BrF4N7O — CID 175218365

About 3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-fluoro-6-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide

3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-fluoro-6-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide (PubChem CID 175218365) has the molecular formula C21H18BrF4N7O and a molecular weight of 540.32 g/mol. Its IUPAC name is 3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-fluoro-6-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-fluoro-6-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
• PubChem CID: 175218365
• Molecular Formula: C21H18BrF4N7O
• Molecular Weight: 540.32 g/mol
• Exact Mass: 539.07
• IUPAC Name: 3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-fluoro-6-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
• SMILES: CN1CCc2c(Br)cc(Nc3nnc(C(N)=O)c(Nc4c(F)cccc4C(F)(F)F)n3)cc2C1
• InChI: InChI=1S/C21H18BrF4N7O/c1-33-6-5-12-10(9-33)7-11(8-14(12)22)28-20-30-19(17(18(27)34)31-32-20)29-16-13(21(24,25)26)3-2-4-15(16)23/h2-4,7-8H,5-6,9H2,1H3,(H2,27,34)(H2,28,29,30,32)
• InChIKey: FSQHEGHLBGVQSQ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 109.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.32
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-fluoro-6-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-fluoro-6-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide (CID 175218365) is 3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-fluoro-6-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-fluoro-6-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-fluoro-6-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide is CN1CCc2c(Br)cc(Nc3nnc(C(N)=O)c(Nc4c(F)cccc4C(F)(F)F)n3)cc2C1.

What is the InChIKey of 3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-fluoro-6-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide?

The InChIKey is FSQHEGHLBGVQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF4N7O/c1-33-6-5-12-10(9-33)7-11(8-14(12)22)28-20-30-19(17(18(27)34)31-32-20)29-16-13(21(24,25)26)3-2-4-15(16)23/h2-4,7-8H,5-6,9H2,1H3,(H2,27,34)(H2,28,29,30,32).

What are the key properties of 3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-fluoro-6-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide?

3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-fluoro-6-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide has a molecular weight of 540.32 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-fluoro-6-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175218365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).