N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(E)-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine

C24H25F3N6O2S — CID 46174637

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(E)-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCc1nc2ccc(C(F)(F)F)cc2nc1/C=C/c1nc(N[C@@H]2CCS(=O)(=O)C2)cc(N2CCCC2)n1
InChIInChI=1S/C24H25F3N6O2S/c1-15-18(30-20-12-16(24(25,26)27)4-5-19(20)28-15)6-7-21-31-22(29-17-8-11-36(34,35)14-17)13-23(32-21)33-9-2-3-10-33/h4-7,12-13,17H,2-3,8-11,14H2,1H3,(H,29,31,32)/b7-6+/t17-/m1/s1
InChIKeyOWGBAXYFKOACPT-DKRLNXSXSA-N
MW518.57 g/mol
LogP4.12
Rot. Bonds5

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(E)-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(E)-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine (PubChem CID 46174637) has the molecular formula C24H25F3N6O2S and a molecular weight of 518.57 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(E)-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(E)-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
PubChem CID46174637
Molecular FormulaC24H25F3N6O2S
Molecular Weight518.57 g/mol
Exact Mass518.17
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(E)-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCc1nc2ccc(C(F)(F)F)cc2nc1/C=C/c1nc(N[C@@H]2CCS(=O)(=O)C2)cc(N2CCCC2)n1
InChIInChI=1S/C24H25F3N6O2S/c1-15-18(30-20-12-16(24(25,26)27)4-5-19(20)28-15)6-7-21-31-22(29-17-8-11-36(34,35)14-17)13-23(32-21)33-9-2-3-10-33/h4-7,12-13,17H,2-3,8-11,14H2,1H3,(H,29,31,32)/b7-6+/t17-/m1/s1
InChIKeyOWGBAXYFKOACPT-DKRLNXSXSA-N
XLogP4.12
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(E)-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(E)-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(E)-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine (CID 46174637) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(E)-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(E)-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(E)-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine is Cc1nc2ccc(C(F)(F)F)cc2nc1/C=C/c1nc(N[C@@H]2CCS(=O)(=O)C2)cc(N2CCCC2)n1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(E)-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
The InChIKey is OWGBAXYFKOACPT-DKRLNXSXSA-N. The full InChI is InChI=1S/C24H25F3N6O2S/c1-15-18(30-20-12-16(24(25,26)27)4-5-19(20)28-15)6-7-21-31-22(29-17-8-11-36(34,35)14-17)13-23(32-21)33-9-2-3-10-33/h4-7,12-13,17H,2-3,8-11,14H2,1H3,(H,29,31,32)/b7-6+/t17-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(E)-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(E)-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine has a molecular weight of 518.57 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(E)-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 46174637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).