2-(3-methylpyrazol-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

C25H26F6N6OS — CID 118396289

IUPAC2-(3-methylpyrazol-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
SMILESCc1ccn(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3nc(C(F)(F)F)cs3)CC4)C[C@H]2C)n1
InChIInChI=1S/C25H26F6N6OS/c1-15-5-8-36(33-15)13-22(38)37-10-9-34(11-16(37)2)20-4-3-19(24(26,27)28)17-6-7-35(12-18(17)20)23-32-21(14-39-23)25(29,30)31/h3-5,8,14,16H,6-7,9-13H2,1-2H3/t16-/m1/s1
InChIKeyMQJAKSIPKYIAIP-MRXNPFEDSA-N
MW572.58 g/mol
LogP4.99
Rot. Bonds4

About 2-(3-methylpyrazol-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

2-(3-methylpyrazol-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 (PubChem CID 118396289) has the molecular formula C25H26F6N6OS and a molecular weight of 572.58 g/mol. Its IUPAC name is 2-(3-methylpyrazol-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.

Molecular Properties

Compound Name2-(3-methylpyrazol-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
PubChem CID118396289
Molecular FormulaC25H26F6N6OS
Molecular Weight572.58 g/mol
Exact Mass572.18
IUPAC Name2-(3-methylpyrazol-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
SMILESCc1ccn(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3nc(C(F)(F)F)cs3)CC4)C[C@H]2C)n1
InChIInChI=1S/C25H26F6N6OS/c1-15-5-8-36(33-15)13-22(38)37-10-9-34(11-16(37)2)20-4-3-19(24(26,27)28)17-6-7-35(12-18(17)20)23-32-21(14-39-23)25(29,30)31/h3-5,8,14,16H,6-7,9-13H2,1-2H3/t16-/m1/s1
InChIKeyMQJAKSIPKYIAIP-MRXNPFEDSA-N
XLogP4.99
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.58
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3-methylpyrazol-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 with MolForge

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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
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-pyrazolo[3,4-b]pyridin-1-yl-ethanone
CID 118396084
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyrazol-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?
The IUPAC name of 2-(3-methylpyrazol-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 118396289) is 2-(3-methylpyrazol-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.
What is the SMILES notation for 2-(3-methylpyrazol-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?
The canonical SMILES for 2-(3-methylpyrazol-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 is Cc1ccn(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3nc(C(F)(F)F)cs3)CC4)C[C@H]2C)n1.
What is the InChIKey of 2-(3-methylpyrazol-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?
The InChIKey is MQJAKSIPKYIAIP-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26F6N6OS/c1-15-5-8-36(33-15)13-22(38)37-10-9-34(11-16(37)2)20-4-3-19(24(26,27)28)17-6-7-35(12-18(17)20)23-32-21(14-39-23)25(29,30)31/h3-5,8,14,16H,6-7,9-13H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-(3-methylpyrazol-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?
2-(3-methylpyrazol-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 has a molecular weight of 572.58 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyrazol-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 is sourced from PubChem (CID 118396289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).