6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one

C20H18F3N5O5S — CID 169232722

IUPAC6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
SMILESCOc1cccc2c1N(C(=O)C(F)(F)F)CCN2c1cc2cnc(S(C)(=O)=O)nc2n(C)c1=O
InChIInChI=1S/C20H18F3N5O5S/c1-26-16-11(10-24-19(25-16)34(3,31)32)9-13(17(26)29)27-7-8-28(18(30)20(21,22)23)15-12(27)5-4-6-14(15)33-2/h4-6,9-10H,7-8H2,1-3H3
InChIKeyNLUALSCRVRDCKW-UHFFFAOYSA-N
MW497.46 g/mol
LogP1.79
Rot. Bonds3

About 6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one

6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 169232722) has the molecular formula C20H18F3N5O5S and a molecular weight of 497.46 g/mol. Its IUPAC name is 6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
PubChem CID169232722
Molecular FormulaC20H18F3N5O5S
Molecular Weight497.46 g/mol
Exact Mass497.10
IUPAC Name6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
SMILESCOc1cccc2c1N(C(=O)C(F)(F)F)CCN2c1cc2cnc(S(C)(=O)=O)nc2n(C)c1=O
InChIInChI=1S/C20H18F3N5O5S/c1-26-16-11(10-24-19(25-16)34(3,31)32)9-13(17(26)29)27-7-8-28(18(30)20(21,22)23)15-12(27)5-4-6-14(15)33-2/h4-6,9-10H,7-8H2,1-3H3
InChIKeyNLUALSCRVRDCKW-UHFFFAOYSA-N
XLogP1.79
TPSA114.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one (CID 169232722) is 6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one is COc1cccc2c1N(C(=O)C(F)(F)F)CCN2c1cc2cnc(S(C)(=O)=O)nc2n(C)c1=O.
What is the InChIKey of 6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is NLUALSCRVRDCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O5S/c1-26-16-11(10-24-19(25-16)34(3,31)32)9-13(17(26)29)27-7-8-28(18(30)20(21,22)23)15-12(27)5-4-6-14(15)33-2/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one?
6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 497.46 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169232722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).