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

C23H24F3N7O2 — CID 175218354

IUPAC3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
SMILESCCN1CCc2cc(OC)c(Nc3nnc(C(N)=O)c(Nc4ccccc4C(F)(F)F)n3)cc2C1
InChIInChI=1S/C23H24F3N7O2/c1-3-33-9-8-13-11-18(35-2)17(10-14(13)12-33)29-22-30-21(19(20(27)34)31-32-22)28-16-7-5-4-6-15(16)23(24,25)26/h4-7,10-11H,3,8-9,12H2,1-2H3,(H2,27,34)(H2,28,29,30,32)
InChIKeyCKTUQDGSXVRFJJ-UHFFFAOYSA-N
MW487.49 g/mol
LogP3.86
Rot. Bonds7

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

3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide (PubChem CID 175218354) has the molecular formula C23H24F3N7O2 and a molecular weight of 487.49 g/mol. Its IUPAC name is 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
PubChem CID175218354
Molecular FormulaC23H24F3N7O2
Molecular Weight487.49 g/mol
Exact Mass487.19
IUPAC Name3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
SMILESCCN1CCc2cc(OC)c(Nc3nnc(C(N)=O)c(Nc4ccccc4C(F)(F)F)n3)cc2C1
InChIInChI=1S/C23H24F3N7O2/c1-3-33-9-8-13-11-18(35-2)17(10-14(13)12-33)29-22-30-21(19(20(27)34)31-32-22)28-16-7-5-4-6-15(16)23(24,25)26/h4-7,10-11H,3,8-9,12H2,1-2H3,(H2,27,34)(H2,28,29,30,32)
InChIKeyCKTUQDGSXVRFJJ-UHFFFAOYSA-N
XLogP3.86
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide (CID 175218354) is 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide is CCN1CCc2cc(OC)c(Nc3nnc(C(N)=O)c(Nc4ccccc4C(F)(F)F)n3)cc2C1.
What is the InChIKey of 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide?
The InChIKey is CKTUQDGSXVRFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O2/c1-3-33-9-8-13-11-18(35-2)17(10-14(13)12-33)29-22-30-21(19(20(27)34)31-32-22)28-16-7-5-4-6-15(16)23(24,25)26/h4-7,10-11H,3,8-9,12H2,1-2H3,(H2,27,34)(H2,28,29,30,32).
What are the key properties of 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide?
3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide has a molecular weight of 487.49 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175218354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).