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

C23H23F4N7O2 — CID 175218387

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

5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 175218387) has the molecular formula C23H23F4N7O2 and a molecular weight of 505.48 g/mol. Its IUPAC name is 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
• PubChem CID: 175218387
• Molecular Formula: C23H23F4N7O2
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.18
• IUPAC Name: 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
• SMILES: COc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3c(F)cccc3C(F)(F)F)n1)C(C)N(C)CC2
• InChI: InChI=1S/C23H23F4N7O2/c1-11-13-10-16(17(36-3)9-12(13)7-8-34(11)2)29-22-31-21(19(20(28)35)32-33-22)30-18-14(23(25,26)27)5-4-6-15(18)24/h4-6,9-11H,7-8H2,1-3H3,(H2,28,35)(H2,29,30,31,33)
• InChIKey: KTLIUXRLAZWJHV-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 118.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide (CID 175218387) is 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide is COc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3c(F)cccc3C(F)(F)F)n1)C(C)N(C)CC2.

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

The InChIKey is KTLIUXRLAZWJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N7O2/c1-11-13-10-16(17(36-3)9-12(13)7-8-34(11)2)29-22-31-21(19(20(28)35)32-33-22)30-18-14(23(25,26)27)5-4-6-15(18)24/h4-6,9-11H,7-8H2,1-3H3,(H2,28,35)(H2,29,30,31,33).

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

5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 505.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175218387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).