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

C20H21F3N4O4S — CID 58617413

IUPAC2-[(1R)-1-(2-methylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one
SMILESC[C@@H](NCCS(C)(=O)=O)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N4O4S/c1-13(24-10-11-32(2,29)30)18-26-17-16(4-3-9-25-17)19(28)27(18)14-5-7-15(8-6-14)31-12-20(21,22)23/h3-9,13,24H,10-12H2,1-2H3/t13-/m1/s1
InChIKeyGGBXMUFBMPBAAZ-CYBMUJFWSA-N
MW470.47 g/mol
LogP2.42
Rot. Bonds8

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

2-[(1R)-1-(2-methylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 58617413) has the molecular formula C20H21F3N4O4S and a molecular weight of 470.47 g/mol. Its IUPAC name is 2-[(1R)-1-(2-methylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-(2-methylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID58617413
Molecular FormulaC20H21F3N4O4S
Molecular Weight470.47 g/mol
Exact Mass470.12
IUPAC Name2-[(1R)-1-(2-methylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one
SMILESC[C@@H](NCCS(C)(=O)=O)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N4O4S/c1-13(24-10-11-32(2,29)30)18-26-17-16(4-3-9-25-17)19(28)27(18)14-5-7-15(8-6-14)31-12-20(21,22)23/h3-9,13,24H,10-12H2,1-2H3/t13-/m1/s1
InChIKeyGGBXMUFBMPBAAZ-CYBMUJFWSA-N
XLogP2.42
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 52.42
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-methylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R)-1-(2-methylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one (CID 58617413) is 2-[(1R)-1-(2-methylsulfonylethylamino)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-methylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R)-1-(2-methylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one is C[C@@H](NCCS(C)(=O)=O)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-[(1R)-1-(2-methylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is GGBXMUFBMPBAAZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21F3N4O4S/c1-13(24-10-11-32(2,29)30)18-26-17-16(4-3-9-25-17)19(28)27(18)14-5-7-15(8-6-14)31-12-20(21,22)23/h3-9,13,24H,10-12H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[(1R)-1-(2-methylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one?
2-[(1R)-1-(2-methylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 470.47 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(2-methylsulfonylethylamino)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 58617413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).