1-benzyl-2,4-dimethyl-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one

C28H31F3N6O3S — CID 118608597

IUPAC1-benzyl-2,4-dimethyl-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one
SMILESCC1C(=O)N(C)c2cnc(Nc3cccc(S(=O)(=O)N4CCN(CC(F)(F)F)CC4)c3)cc2N1Cc1ccccc1
InChIInChI=1S/C28H31F3N6O3S/c1-20-27(38)34(2)25-17-32-26(16-24(25)37(20)18-21-7-4-3-5-8-21)33-22-9-6-10-23(15-22)41(39,40)36-13-11-35(12-14-36)19-28(29,30)31/h3-10,15-17,20H,11-14,18-19H2,1-2H3,(H,32,33)
InChIKeyYWNKXIIKGQGOEI-UHFFFAOYSA-N
MW588.66 g/mol
LogP4.07
Rot. Bonds7

About 1-benzyl-2,4-dimethyl-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one

1-benzyl-2,4-dimethyl-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one (PubChem CID 118608597) has the molecular formula C28H31F3N6O3S and a molecular weight of 588.66 g/mol. Its IUPAC name is 1-benzyl-2,4-dimethyl-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name1-benzyl-2,4-dimethyl-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one
PubChem CID118608597
Molecular FormulaC28H31F3N6O3S
Molecular Weight588.66 g/mol
Exact Mass588.21
IUPAC Name1-benzyl-2,4-dimethyl-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one
SMILESCC1C(=O)N(C)c2cnc(Nc3cccc(S(=O)(=O)N4CCN(CC(F)(F)F)CC4)c3)cc2N1Cc1ccccc1
InChIInChI=1S/C28H31F3N6O3S/c1-20-27(38)34(2)25-17-32-26(16-24(25)37(20)18-21-7-4-3-5-8-21)33-22-9-6-10-23(15-22)41(39,40)36-13-11-35(12-14-36)19-28(29,30)31/h3-10,15-17,20H,11-14,18-19H2,1-2H3,(H,32,33)
InChIKeyYWNKXIIKGQGOEI-UHFFFAOYSA-N
XLogP4.07
TPSA89.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,4-dimethyl-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one?
The IUPAC name of 1-benzyl-2,4-dimethyl-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one (CID 118608597) is 1-benzyl-2,4-dimethyl-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one.
What is the SMILES notation for 1-benzyl-2,4-dimethyl-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one?
The canonical SMILES for 1-benzyl-2,4-dimethyl-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one is CC1C(=O)N(C)c2cnc(Nc3cccc(S(=O)(=O)N4CCN(CC(F)(F)F)CC4)c3)cc2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,4-dimethyl-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one?
The InChIKey is YWNKXIIKGQGOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O3S/c1-20-27(38)34(2)25-17-32-26(16-24(25)37(20)18-21-7-4-3-5-8-21)33-22-9-6-10-23(15-22)41(39,40)36-13-11-35(12-14-36)19-28(29,30)31/h3-10,15-17,20H,11-14,18-19H2,1-2H3,(H,32,33).
What are the key properties of 1-benzyl-2,4-dimethyl-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one?
1-benzyl-2,4-dimethyl-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one has a molecular weight of 588.66 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,4-dimethyl-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one is sourced from PubChem (CID 118608597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).