5'-methyl-2'-(4-methylphenyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one

C27H25F3N6O — CID 17037115

IUPAC5'-methyl-2'-(4-methylphenyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
SMILESCC1=NN(c2ccc(C)cc2)C(=O)C12Cc1cc(C(F)(F)F)ccc1N1CCN(c3ncccn3)CC12
InChIInChI=1S/C27H25F3N6O/c1-17-4-7-21(8-5-17)36-24(37)26(18(2)33-36)15-19-14-20(27(28,29)30)6-9-22(19)35-13-12-34(16-23(26)35)25-31-10-3-11-32-25/h3-11,14,23H,12-13,15-16H2,1-2H3
InChIKeyNUKKHZMSYZVLLN-UHFFFAOYSA-N
MW506.53 g/mol
LogP4.46
Rot. Bonds2

About 5'-methyl-2'-(4-methylphenyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one

5'-methyl-2'-(4-methylphenyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (PubChem CID 17037115) has the molecular formula C27H25F3N6O and a molecular weight of 506.53 g/mol. Its IUPAC name is 5'-methyl-2'-(4-methylphenyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one.

Molecular Properties

Compound Name5'-methyl-2'-(4-methylphenyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
PubChem CID17037115
Molecular FormulaC27H25F3N6O
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Name5'-methyl-2'-(4-methylphenyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
SMILESCC1=NN(c2ccc(C)cc2)C(=O)C12Cc1cc(C(F)(F)F)ccc1N1CCN(c3ncccn3)CC12
InChIInChI=1S/C27H25F3N6O/c1-17-4-7-21(8-5-17)36-24(37)26(18(2)33-36)15-19-14-20(27(28,29)30)6-9-22(19)35-13-12-34(16-23(26)35)25-31-10-3-11-32-25/h3-11,14,23H,12-13,15-16H2,1-2H3
InChIKeyNUKKHZMSYZVLLN-UHFFFAOYSA-N
XLogP4.46
TPSA64.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5'-methyl-2'-(4-methylphenyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5'-methyl-2'-(4-methylphenyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
The IUPAC name of 5'-methyl-2'-(4-methylphenyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (CID 17037115) is 5'-methyl-2'-(4-methylphenyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one.
What is the SMILES notation for 5'-methyl-2'-(4-methylphenyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
The canonical SMILES for 5'-methyl-2'-(4-methylphenyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one is CC1=NN(c2ccc(C)cc2)C(=O)C12Cc1cc(C(F)(F)F)ccc1N1CCN(c3ncccn3)CC12.
What is the InChIKey of 5'-methyl-2'-(4-methylphenyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
The InChIKey is NUKKHZMSYZVLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O/c1-17-4-7-21(8-5-17)36-24(37)26(18(2)33-36)15-19-14-20(27(28,29)30)6-9-22(19)35-13-12-34(16-23(26)35)25-31-10-3-11-32-25/h3-11,14,23H,12-13,15-16H2,1-2H3.
What are the key properties of 5'-methyl-2'-(4-methylphenyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
5'-methyl-2'-(4-methylphenyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one has a molecular weight of 506.53 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methyl-2'-(4-methylphenyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one is sourced from PubChem (CID 17037115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).