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

C21H19F4N7O2 — CID 175218358

IUPAC5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3c(F)cccc3C(F)(F)F)n1)CNCC2
InChIInChI=1S/C21H19F4N7O2/c1-34-15-8-10-5-6-27-9-11(10)7-14(15)28-20-30-19(17(18(26)33)31-32-20)29-16-12(21(23,24)25)3-2-4-13(16)22/h2-4,7-8,27H,5-6,9H2,1H3,(H2,26,33)(H2,28,29,30,32)
InChIKeyYYQVFSDEFQMEHP-UHFFFAOYSA-N
MW477.42 g/mol
LogP3.27
Rot. Bonds6

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

5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 175218358) has the molecular formula C21H19F4N7O2 and a molecular weight of 477.42 g/mol. Its IUPAC name is 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID175218358
Molecular FormulaC21H19F4N7O2
Molecular Weight477.42 g/mol
Exact Mass477.15
IUPAC Name5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCOc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3c(F)cccc3C(F)(F)F)n1)CNCC2
InChIInChI=1S/C21H19F4N7O2/c1-34-15-8-10-5-6-27-9-11(10)7-14(15)28-20-30-19(17(18(26)33)31-32-20)29-16-12(21(23,24)25)3-2-4-13(16)22/h2-4,7-8,27H,5-6,9H2,1H3,(H2,26,33)(H2,28,29,30,32)
InChIKeyYYQVFSDEFQMEHP-UHFFFAOYSA-N
XLogP3.27
TPSA127.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide (CID 175218358) is 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide is COc1cc2c(cc1Nc1nnc(C(N)=O)c(Nc3c(F)cccc3C(F)(F)F)n1)CNCC2.
What is the InChIKey of 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is YYQVFSDEFQMEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N7O2/c1-34-15-8-10-5-6-27-9-11(10)7-14(15)28-20-30-19(17(18(26)33)31-32-20)29-16-12(21(23,24)25)3-2-4-13(16)22/h2-4,7-8,27H,5-6,9H2,1H3,(H2,26,33)(H2,28,29,30,32).
What are the key properties of 5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide?
5-[2-fluoro-6-(trifluoromethyl)anilino]-3-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 477.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 4 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-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175218358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).