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

C26H23F3N6O — CID 17037093

IUPAC5'-methyl-2'-phenyl-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(c2ccccc2)C(=O)C12Cc1cc(C(F)(F)F)ccc1N1CCN(c3ncccn3)CC12
InChIInChI=1S/C26H23F3N6O/c1-17-25(23(36)35(32-17)20-6-3-2-4-7-20)15-18-14-19(26(27,28)29)8-9-21(18)34-13-12-33(16-22(25)34)24-30-10-5-11-31-24/h2-11,14,22H,12-13,15-16H2,1H3
InChIKeyMLUBNVFXCXFNOG-UHFFFAOYSA-N
MW492.51 g/mol
LogP4.16
Rot. Bonds2

About 5'-methyl-2'-phenyl-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'-phenyl-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 17037093) has the molecular formula C26H23F3N6O and a molecular weight of 492.51 g/mol. Its IUPAC name is 5'-methyl-2'-phenyl-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'-phenyl-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
PubChem CID17037093
Molecular FormulaC26H23F3N6O
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Name5'-methyl-2'-phenyl-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(c2ccccc2)C(=O)C12Cc1cc(C(F)(F)F)ccc1N1CCN(c3ncccn3)CC12
InChIInChI=1S/C26H23F3N6O/c1-17-25(23(36)35(32-17)20-6-3-2-4-7-20)15-18-14-19(26(27,28)29)8-9-21(18)34-13-12-33(16-22(25)34)24-30-10-5-11-31-24/h2-11,14,22H,12-13,15-16H2,1H3
InChIKeyMLUBNVFXCXFNOG-UHFFFAOYSA-N
XLogP4.16
TPSA64.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5'-methyl-2'-phenyl-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'-phenyl-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (CID 17037093) is 5'-methyl-2'-phenyl-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'-phenyl-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'-phenyl-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(c2ccccc2)C(=O)C12Cc1cc(C(F)(F)F)ccc1N1CCN(c3ncccn3)CC12.
What is the InChIKey of 5'-methyl-2'-phenyl-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 MLUBNVFXCXFNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O/c1-17-25(23(36)35(32-17)20-6-3-2-4-7-20)15-18-14-19(26(27,28)29)8-9-21(18)34-13-12-33(16-22(25)34)24-30-10-5-11-31-24/h2-11,14,22H,12-13,15-16H2,1H3.
What are the key properties of 5'-methyl-2'-phenyl-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'-phenyl-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 492.51 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methyl-2'-phenyl-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 17037093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).