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

C26H22ClF3N6O — CID 17037147

IUPAC2'-(4-chlorophenyl)-5'-methyl-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(Cl)cc2)C(=O)C12Cc1cc(C(F)(F)F)ccc1N1CCN(c3ncccn3)CC12
InChIInChI=1S/C26H22ClF3N6O/c1-16-25(23(37)36(33-16)20-6-4-19(27)5-7-20)14-17-13-18(26(28,29)30)3-8-21(17)35-12-11-34(15-22(25)35)24-31-9-2-10-32-24/h2-10,13,22H,11-12,14-15H2,1H3
InChIKeyIXMFCGISHNRPLY-UHFFFAOYSA-N
MW526.95 g/mol
LogP4.81
Rot. Bonds2

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

2'-(4-chlorophenyl)-5'-methyl-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 17037147) has the molecular formula C26H22ClF3N6O and a molecular weight of 526.95 g/mol. Its IUPAC name is 2'-(4-chlorophenyl)-5'-methyl-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 Name2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
PubChem CID17037147
Molecular FormulaC26H22ClF3N6O
Molecular Weight526.95 g/mol
Exact Mass526.15
IUPAC Name2'-(4-chlorophenyl)-5'-methyl-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(Cl)cc2)C(=O)C12Cc1cc(C(F)(F)F)ccc1N1CCN(c3ncccn3)CC12
InChIInChI=1S/C26H22ClF3N6O/c1-16-25(23(37)36(33-16)20-6-4-19(27)5-7-20)14-17-13-18(26(28,29)30)3-8-21(17)35-12-11-34(15-22(25)35)24-31-9-2-10-32-24/h2-10,13,22H,11-12,14-15H2,1H3
InChIKeyIXMFCGISHNRPLY-UHFFFAOYSA-N
XLogP4.81
TPSA64.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.95
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2'-(4-chlorophenyl)-5'-methyl-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 2'-(4-chlorophenyl)-5'-methyl-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 2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one (CID 17037147) is 2'-(4-chlorophenyl)-5'-methyl-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 2'-(4-chlorophenyl)-5'-methyl-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 2'-(4-chlorophenyl)-5'-methyl-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(Cl)cc2)C(=O)C12Cc1cc(C(F)(F)F)ccc1N1CCN(c3ncccn3)CC12.
What is the InChIKey of 2'-(4-chlorophenyl)-5'-methyl-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 IXMFCGISHNRPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N6O/c1-16-25(23(37)36(33-16)20-6-4-19(27)5-7-20)14-17-13-18(26(28,29)30)3-8-21(17)35-12-11-34(15-22(25)35)24-31-9-2-10-32-24/h2-10,13,22H,11-12,14-15H2,1H3.
What are the key properties of 2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one?
2'-(4-chlorophenyl)-5'-methyl-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 526.95 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-chlorophenyl)-5'-methyl-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 17037147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).