2-[(1R)-1-(2-ethylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one

C21H23F3N4O4S — CID 58617390

IUPAC2-[(1R)-1-(2-ethylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCCS(=O)(=O)CCN[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O4S/c1-3-33(30,31)12-11-25-14(2)19-27-18-17(5-4-10-26-18)20(29)28(19)15-6-8-16(9-7-15)32-13-21(22,23)24/h4-10,14,25H,3,11-13H2,1-2H3/t14-/m1/s1
InChIKeyIRGDQTUECYOPIE-CQSZACIVSA-N
MW484.50 g/mol
LogP2.81
Rot. Bonds9

About 2-[(1R)-1-(2-ethylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one

2-[(1R)-1-(2-ethylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 58617390) has the molecular formula C21H23F3N4O4S and a molecular weight of 484.50 g/mol. Its IUPAC name is 2-[(1R)-1-(2-ethylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-(2-ethylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID58617390
Molecular FormulaC21H23F3N4O4S
Molecular Weight484.50 g/mol
Exact Mass484.14
IUPAC Name2-[(1R)-1-(2-ethylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCCS(=O)(=O)CCN[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O4S/c1-3-33(30,31)12-11-25-14(2)19-27-18-17(5-4-10-26-18)20(29)28(19)15-6-8-16(9-7-15)32-13-21(22,23)24/h4-10,14,25H,3,11-13H2,1-2H3/t14-/m1/s1
InChIKeyIRGDQTUECYOPIE-CQSZACIVSA-N
XLogP2.81
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(2-ethylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R)-1-(2-ethylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one (CID 58617390) is 2-[(1R)-1-(2-ethylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1R)-1-(2-ethylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R)-1-(2-ethylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one is CCS(=O)(=O)CCN[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-[(1R)-1-(2-ethylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is IRGDQTUECYOPIE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23F3N4O4S/c1-3-33(30,31)12-11-25-14(2)19-27-18-17(5-4-10-26-18)20(29)28(19)15-6-8-16(9-7-15)32-13-21(22,23)24/h4-10,14,25H,3,11-13H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-(2-ethylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one?
2-[(1R)-1-(2-ethylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 484.50 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(2-ethylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 58617390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).