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

C29H33F3N8OS — CID 118396099

IUPAC2-(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
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3ncc(Cn5cccn5)s3)CC4)C[C@H]2C)n1
InChIInChI=1S/C29H33F3N8OS/c1-19-13-20(2)40(35-19)18-27(41)39-12-11-36(15-21(39)3)26-6-5-25(29(30,31)32)23-7-10-37(17-24(23)26)28-33-14-22(42-28)16-38-9-4-8-34-38/h4-6,8-9,13-14,21H,7,10-12,15-18H2,1-3H3/t21-/m1/s1
InChIKeyRDLWOGAJADKIRP-OAQYLSRUSA-N
MW598.70 g/mol
LogP4.52
Rot. Bonds6

About 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

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 (PubChem CID 118396099) has the molecular formula C29H33F3N8OS and a molecular weight of 598.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID118396099
Molecular FormulaC29H33F3N8OS
Molecular Weight598.70 g/mol
Exact Mass598.25
IUPAC Name2-(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
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3ncc(Cn5cccn5)s3)CC4)C[C@H]2C)n1
InChIInChI=1S/C29H33F3N8OS/c1-19-13-20(2)40(35-19)18-27(41)39-12-11-36(15-21(39)3)26-6-5-25(29(30,31)32)23-7-10-37(17-24(23)26)28-33-14-22(42-28)16-38-9-4-8-34-38/h4-6,8-9,13-14,21H,7,10-12,15-18H2,1-3H3/t21-/m1/s1
InChIKeyRDLWOGAJADKIRP-OAQYLSRUSA-N
XLogP4.52
TPSA75.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3ncc(Cn5cccn5)s3)CC4)C[C@H]2C)n1.
What is the InChIKey of 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?
The InChIKey is RDLWOGAJADKIRP-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33F3N8OS/c1-19-13-20(2)40(35-19)18-27(41)39-12-11-36(15-21(39)3)26-6-5-25(29(30,31)32)23-7-10-37(17-24(23)26)28-33-14-22(42-28)16-38-9-4-8-34-38/h4-6,8-9,13-14,21H,7,10-12,15-18H2,1-3H3/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 598.70 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118396099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).