methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid

C19H18BrF3N6O5 — CID 155964035

IUPACmethyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)n2[nH]c(N)nc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17BrN6O3.C2HF3O2/c1-27-15(26)13-5-9-2-3-11(18)4-10(9)7-23(13)8-12-6-14(25)24-17(20-12)21-16(19)22-24;3-2(4,5)1(6)7/h2-4,6,13H,5,7-8H2,1H3,(H3,19,20,21,22);(H,6,7)
InChIKeyWZDMYGAZPIVILI-UHFFFAOYSA-N
MW547.29 g/mol
LogP1.50
Rot. Bonds3

About methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid

methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 155964035) has the molecular formula C19H18BrF3N6O5 and a molecular weight of 547.29 g/mol. Its IUPAC name is methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID155964035
Molecular FormulaC19H18BrF3N6O5
Molecular Weight547.29 g/mol
Exact Mass546.05
IUPAC Namemethyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)n2[nH]c(N)nc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17BrN6O3.C2HF3O2/c1-27-15(26)13-5-9-2-3-11(18)4-10(9)7-23(13)8-12-6-14(25)24-17(20-12)21-16(19)22-24;3-2(4,5)1(6)7/h2-4,6,13H,5,7-8H2,1H3,(H3,19,20,21,22);(H,6,7)
InChIKeyWZDMYGAZPIVILI-UHFFFAOYSA-N
XLogP1.50
TPSA155.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.29
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid (CID 155964035) is methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)n2[nH]c(N)nc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is WZDMYGAZPIVILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O3.C2HF3O2/c1-27-15(26)13-5-9-2-3-11(18)4-10(9)7-23(13)8-12-6-14(25)24-17(20-12)21-16(19)22-24;3-2(4,5)1(6)7/h2-4,6,13H,5,7-8H2,1H3,(H3,19,20,21,22);(H,6,7).
What are the key properties of methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 547.29 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155964035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).