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

C27H33F3N8O — CID 118396092

IUPAC1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3cnc(N(C)C)nc3)CC4)C[C@H]2C)n1
InChIInChI=1S/C27H33F3N8O/c1-18-7-10-37(33-18)17-25(39)38-12-11-36(15-19(38)2)24-6-5-23(27(28,29)30)21-8-9-35(16-22(21)24)20-13-31-26(32-14-20)34(3)4/h5-7,10,13-14,19H,8-9,11-12,15-17H2,1-4H3/t19-/m1/s1
InChIKeyWOOJYDSDNUSRDP-LJQANCHMSA-N
MW542.61 g/mol
LogP3.37
Rot. Bonds5

About 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone

1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (PubChem CID 118396092) has the molecular formula C27H33F3N8O and a molecular weight of 542.61 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
PubChem CID118396092
Molecular FormulaC27H33F3N8O
Molecular Weight542.61 g/mol
Exact Mass542.27
IUPAC Name1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3cnc(N(C)C)nc3)CC4)C[C@H]2C)n1
InChIInChI=1S/C27H33F3N8O/c1-18-7-10-37(33-18)17-25(39)38-12-11-36(15-19(38)2)24-6-5-23(27(28,29)30)21-8-9-35(16-22(21)24)20-13-31-26(32-14-20)34(3)4/h5-7,10,13-14,19H,8-9,11-12,15-17H2,1-4H3/t19-/m1/s1
InChIKeyWOOJYDSDNUSRDP-LJQANCHMSA-N
XLogP3.37
TPSA73.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (CID 118396092) is 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is Cc1ccn(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CN(c3cnc(N(C)C)nc3)CC4)C[C@H]2C)n1.
What is the InChIKey of 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The InChIKey is WOOJYDSDNUSRDP-LJQANCHMSA-N. The full InChI is InChI=1S/C27H33F3N8O/c1-18-7-10-37(33-18)17-25(39)38-12-11-36(15-19(38)2)24-6-5-23(27(28,29)30)21-8-9-35(16-22(21)24)20-13-31-26(32-14-20)34(3)4/h5-7,10,13-14,19H,8-9,11-12,15-17H2,1-4H3/t19-/m1/s1.
What are the key properties of 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone has a molecular weight of 542.61 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 118396092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).