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

C27H33F3N6OS — CID 118396252

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCCc1csc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5nc(C)cc5C)[C@H](C)C4)c3C2)n1
InChIInChI=1S/C27H33F3N6OS/c1-5-20-16-38-26(31-20)34-9-8-21-22(14-34)24(7-6-23(21)27(28,29)30)33-10-11-35(19(4)13-33)25(37)15-36-18(3)12-17(2)32-36/h6-7,12,16,19H,5,8-11,13-15H2,1-4H3/t19-/m1/s1
InChIKeyQCIGZQOYEVNMNF-LJQANCHMSA-N
MW546.66 g/mol
LogP4.84
Rot. Bonds5

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

2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 118396252) has the molecular formula C27H33F3N6OS and a molecular weight of 546.66 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
PubChem CID118396252
Molecular FormulaC27H33F3N6OS
Molecular Weight546.66 g/mol
Exact Mass546.24
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCCc1csc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5nc(C)cc5C)[C@H](C)C4)c3C2)n1
InChIInChI=1S/C27H33F3N6OS/c1-5-20-16-38-26(31-20)34-9-8-21-22(14-34)24(7-6-23(21)27(28,29)30)33-10-11-35(19(4)13-33)25(37)15-36-18(3)12-17(2)32-36/h6-7,12,16,19H,5,8-11,13-15H2,1-4H3/t19-/m1/s1
InChIKeyQCIGZQOYEVNMNF-LJQANCHMSA-N
XLogP4.84
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone with MolForge

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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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone (CID 118396252) is 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone is CCc1csc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5nc(C)cc5C)[C@H](C)C4)c3C2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is QCIGZQOYEVNMNF-LJQANCHMSA-N. The full InChI is InChI=1S/C27H33F3N6OS/c1-5-20-16-38-26(31-20)34-9-8-21-22(14-34)24(7-6-23(21)27(28,29)30)33-10-11-35(19(4)13-33)25(37)15-36-18(3)12-17(2)32-36/h6-7,12,16,19H,5,8-11,13-15H2,1-4H3/t19-/m1/s1.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 546.66 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 118396252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).