1-[(2R)-4-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

C29H37F3N6OS — CID 118396173

IUPAC1-[(2R)-4-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3nc(C(C)(C)C)cs3)CC4)C[C@H]2C)n1
InChIInChI=1S/C29H37F3N6OS/c1-18-13-19(2)38(34-18)16-26(39)37-12-11-35(14-20(37)3)24-8-7-23(29(30,31)32)21-9-10-36(15-22(21)24)27-33-25(17-40-27)28(4,5)6/h7-8,13,17,20H,9-12,14-16H2,1-6H3/t20-/m1/s1
InChIKeyUXDBUQKWNQYSSY-HXUWFJFHSA-N
MW574.72 g/mol
LogP5.57
Rot. Bonds4

About 1-[(2R)-4-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

1-[(2R)-4-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 118396173) has the molecular formula C29H37F3N6OS and a molecular weight of 574.72 g/mol. Its IUPAC name is 1-[(2R)-4-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-4-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID118396173
Molecular FormulaC29H37F3N6OS
Molecular Weight574.72 g/mol
Exact Mass574.27
IUPAC Name1-[(2R)-4-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3nc(C(C)(C)C)cs3)CC4)C[C@H]2C)n1
InChIInChI=1S/C29H37F3N6OS/c1-18-13-19(2)38(34-18)16-26(39)37-12-11-35(14-20(37)3)24-8-7-23(29(30,31)32)21-9-10-36(15-22(21)24)27-33-25(17-40-27)28(4,5)6/h7-8,13,17,20H,9-12,14-16H2,1-6H3/t20-/m1/s1
InChIKeyUXDBUQKWNQYSSY-HXUWFJFHSA-N
XLogP5.57
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(2R)-4-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-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

Related Compounds

1-[(2R)-4-[2-(5-chloro-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 118396047
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(6-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396065
1-[(2R)-4-[2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 118396068
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396079
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-[5-(pyrazol-1-ylmethyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396099
2-(5-Methyl-pyrazol-1-yl)-1-{(R)-2-methyl-4-[5-trifluoromethyl-2-(4-trifluoromethyl-thiazol-2-yl)-1,2,3,4-tetrahydro-isoquinolin-8-yl]-piperazin-1-yl}-ethanone
CID 118396105
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
CID 118396112
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[2-(4-pyridin-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396121
1-{(R)-2-Methyl-4-[5-trifluoromethyl-2-(4-trifluoromethyl-thiazol-2-yl)-1,2,3,4-tetrahydro-isoquinolin-8-yl]-piperazin-1-yl}-2-pyrazolo[3,4-b]pyridin-1-yl-ethanone
CID 118396156
2-[8-[(3R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-6-carbonitrile
CID 118396163
1-{(R)-4-[2-(6-Fluoro-benzothiazol-2-yl)-5-trifluoromethyl-1,2,3,4-tetrahydro-isoquinolin-8-yl]-2-methyl-piperazin-1-yl}-2-(5-methyl-pyrazol-1-yl)-ethanone
CID 118396177
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(6-fluoro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
CID 118396188

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(2R)-4-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 118396173) is 1-[(2R)-4-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2R)-4-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(2R)-4-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3nc(C(C)(C)C)cs3)CC4)C[C@H]2C)n1.
What is the InChIKey of 1-[(2R)-4-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is UXDBUQKWNQYSSY-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H37F3N6OS/c1-18-13-19(2)38(34-18)16-26(39)37-12-11-35(14-20(37)3)24-8-7-23(29(30,31)32)21-9-10-36(15-22(21)24)27-33-25(17-40-27)28(4,5)6/h7-8,13,17,20H,9-12,14-16H2,1-6H3/t20-/m1/s1.
What are the key properties of 1-[(2R)-4-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
1-[(2R)-4-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 574.72 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 118396173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).