2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C27H27FN4OS — CID 90184501

IUPAC2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(C)(C)n1ncc(-c2nc(CC(=O)N3CCc4ccccc4C3)cs2)c1-c1ccc(F)cc1
InChIInChI=1S/C27H27FN4OS/c1-27(2,3)32-25(19-8-10-21(28)11-9-19)23(15-29-32)26-30-22(17-34-26)14-24(33)31-13-12-18-6-4-5-7-20(18)16-31/h4-11,15,17H,12-14,16H2,1-3H3
InChIKeyLFQSZYXVAXFCTA-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.70
Rot. Bonds4

About 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 90184501) has the molecular formula C27H27FN4OS and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID90184501
Molecular FormulaC27H27FN4OS
Molecular Weight474.61 g/mol
Exact Mass474.19
IUPAC Name2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(C)(C)n1ncc(-c2nc(CC(=O)N3CCc4ccccc4C3)cs2)c1-c1ccc(F)cc1
InChIInChI=1S/C27H27FN4OS/c1-27(2,3)32-25(19-8-10-21(28)11-9-19)23(15-29-32)26-30-22(17-34-26)14-24(33)31-13-12-18-6-4-5-7-20(18)16-31/h4-11,15,17H,12-14,16H2,1-3H3
InChIKeyLFQSZYXVAXFCTA-UHFFFAOYSA-N
XLogP5.70
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 90184501) is 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(C)(C)n1ncc(-c2nc(CC(=O)N3CCc4ccccc4C3)cs2)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is LFQSZYXVAXFCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4OS/c1-27(2,3)32-25(19-8-10-21(28)11-9-19)23(15-29-32)26-30-22(17-34-26)14-24(33)31-13-12-18-6-4-5-7-20(18)16-31/h4-11,15,17H,12-14,16H2,1-3H3.
What are the key properties of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 474.61 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 90184501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).