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

C29H34F3N7O — CID 118396179

IUPAC1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-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(c3cnc(C5CC5)nc3)CC4)C[C@H]2C)n1
InChIInChI=1S/C29H34F3N7O/c1-18-12-19(2)39(35-18)17-27(40)38-11-10-37(15-20(38)3)26-7-6-25(29(30,31)32)23-8-9-36(16-24(23)26)22-13-33-28(34-14-22)21-4-5-21/h6-7,12-14,20-21H,4-5,8-11,15-17H2,1-3H3/t20-/m1/s1
InChIKeyKERTWCLYKGWNIM-HXUWFJFHSA-N
MW553.63 g/mol
LogP4.49
Rot. Bonds5

About 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-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-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 118396179) has the molecular formula C29H34F3N7O and a molecular weight of 553.63 g/mol. Its IUPAC name is 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-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-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID118396179
Molecular FormulaC29H34F3N7O
Molecular Weight553.63 g/mol
Exact Mass553.28
IUPAC Name1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-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(c3cnc(C5CC5)nc3)CC4)C[C@H]2C)n1
InChIInChI=1S/C29H34F3N7O/c1-18-12-19(2)39(35-18)17-27(40)38-11-10-37(15-20(38)3)26-7-6-25(29(30,31)32)23-8-9-36(16-24(23)26)22-13-33-28(34-14-22)21-4-5-21/h6-7,12-14,20-21H,4-5,8-11,15-17H2,1-3H3/t20-/m1/s1
InChIKeyKERTWCLYKGWNIM-HXUWFJFHSA-N
XLogP4.49
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.63
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-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-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 118396179) is 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-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-(2-cyclopropylpyrimidin-5-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-(2-cyclopropylpyrimidin-5-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(c3cnc(C5CC5)nc3)CC4)C[C@H]2C)n1.
What is the InChIKey of 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is KERTWCLYKGWNIM-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H34F3N7O/c1-18-12-19(2)39(35-18)17-27(40)38-11-10-37(15-20(38)3)26-7-6-25(29(30,31)32)23-8-9-36(16-24(23)26)22-13-33-28(34-14-22)21-4-5-21/h6-7,12-14,20-21H,4-5,8-11,15-17H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-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-(2-cyclopropylpyrimidin-5-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 553.63 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[2-(2-cyclopropylpyrimidin-5-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 118396179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).