2-[3-[4-amino-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one

C28H25F4N7O2 — CID 158183993

IUPAC2-[3-[4-amino-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one
SMILESNc1nc(Cc2cnn(CC(F)(F)F)c2)nc(-c2cccc(N3CCc4cc(C5CC5)cc(F)c4C3=O)c2CO)n1
InChIInChI=1S/C28H25F4N7O2/c29-21-10-18(16-4-5-16)9-17-6-7-39(26(41)24(17)21)22-3-1-2-19(20(22)13-40)25-35-23(36-27(33)37-25)8-15-11-34-38(12-15)14-28(30,31)32/h1-3,9-12,16,40H,4-8,13-14H2,(H2,33,35,36,37)
InChIKeyFYXVDLFZSBVNBW-UHFFFAOYSA-N
MW567.55 g/mol
LogP4.18
Rot. Bonds7

About 2-[3-[4-amino-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one

2-[3-[4-amino-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one (PubChem CID 158183993) has the molecular formula C28H25F4N7O2 and a molecular weight of 567.55 g/mol. Its IUPAC name is 2-[3-[4-amino-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[4-amino-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one
PubChem CID158183993
Molecular FormulaC28H25F4N7O2
Molecular Weight567.55 g/mol
Exact Mass567.20
IUPAC Name2-[3-[4-amino-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one
SMILESNc1nc(Cc2cnn(CC(F)(F)F)c2)nc(-c2cccc(N3CCc4cc(C5CC5)cc(F)c4C3=O)c2CO)n1
InChIInChI=1S/C28H25F4N7O2/c29-21-10-18(16-4-5-16)9-17-6-7-39(26(41)24(17)21)22-3-1-2-19(20(22)13-40)25-35-23(36-27(33)37-25)8-15-11-34-38(12-15)14-28(30,31)32/h1-3,9-12,16,40H,4-8,13-14H2,(H2,33,35,36,37)
InChIKeyFYXVDLFZSBVNBW-UHFFFAOYSA-N
XLogP4.18
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[4-amino-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[3-[4-amino-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one (CID 158183993) is 2-[3-[4-amino-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[3-[4-amino-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[3-[4-amino-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one is Nc1nc(Cc2cnn(CC(F)(F)F)c2)nc(-c2cccc(N3CCc4cc(C5CC5)cc(F)c4C3=O)c2CO)n1.
What is the InChIKey of 2-[3-[4-amino-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one?
The InChIKey is FYXVDLFZSBVNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N7O2/c29-21-10-18(16-4-5-16)9-17-6-7-39(26(41)24(17)21)22-3-1-2-19(20(22)13-40)25-35-23(36-27(33)37-25)8-15-11-34-38(12-15)14-28(30,31)32/h1-3,9-12,16,40H,4-8,13-14H2,(H2,33,35,36,37).
What are the key properties of 2-[3-[4-amino-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one?
2-[3-[4-amino-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one has a molecular weight of 567.55 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-amino-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 158183993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).