2-(3,5-dimethylpyrazol-1-yl)-1-[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

C30H32F3N7OS — CID 118396122

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-[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
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3nc(-c5ccccn5)cs3)CC4)CC2C)n1
InChIInChI=1S/C30H32F3N7OS/c1-19-14-20(2)40(36-19)17-28(41)39-13-12-37(15-21(39)3)27-8-7-24(30(31,32)33)22-9-11-38(16-23(22)27)29-35-26(18-42-29)25-6-4-5-10-34-25/h4-8,10,14,18,21H,9,11-13,15-17H2,1-3H3
InChIKeyDCKCAXIUWFACNV-UHFFFAOYSA-N
MW595.70 g/mol
LogP5.34
Rot. Bonds5

About 2-(3,5-dimethylpyrazol-1-yl)-1-[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

2-(3,5-dimethylpyrazol-1-yl)-1-[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 (PubChem CID 118396122) has the molecular formula C30H32F3N7OS and a molecular weight of 595.70 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[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.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-[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
PubChem CID118396122
Molecular FormulaC30H32F3N7OS
Molecular Weight595.70 g/mol
Exact Mass595.23
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-[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
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3nc(-c5ccccn5)cs3)CC4)CC2C)n1
InChIInChI=1S/C30H32F3N7OS/c1-19-14-20(2)40(36-19)17-28(41)39-13-12-37(15-21(39)3)27-8-7-24(30(31,32)33)22-9-11-38(16-23(22)27)29-35-26(18-42-29)25-6-4-5-10-34-25/h4-8,10,14,18,21H,9,11-13,15-17H2,1-3H3
InChIKeyDCKCAXIUWFACNV-UHFFFAOYSA-N
XLogP5.34
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(3,5-dimethylpyrazol-1-yl)-1-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[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?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[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 118396122) is 2-(3,5-dimethylpyrazol-1-yl)-1-[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.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[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?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[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 is Cc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3nc(-c5ccccn5)cs3)CC4)CC2C)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[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?
The InChIKey is DCKCAXIUWFACNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7OS/c1-19-14-20(2)40(36-19)17-28(41)39-13-12-37(15-21(39)3)27-8-7-24(30(31,32)33)22-9-11-38(16-23(22)27)29-35-26(18-42-29)25-6-4-5-10-34-25/h4-8,10,14,18,21H,9,11-13,15-17H2,1-3H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[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?
2-(3,5-dimethylpyrazol-1-yl)-1-[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 has a molecular weight of 595.70 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[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 is sourced from PubChem (CID 118396122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).