(3R)-6-[5-ethylsulfonyl-2-(4-fluorophenoxy)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one

C28H31FN4O5S — CID 118609000

IUPAC(3R)-6-[5-ethylsulfonyl-2-(4-fluorophenoxy)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCCS(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)c1
InChIInChI=1S/C28H31FN4O5S/c1-4-39(35,36)22-9-11-25(38-21-7-5-19(29)6-8-21)23(17-22)30-26-12-10-24-27(31-26)33(18(2)28(34)32(24)3)20-13-15-37-16-14-20/h5-12,17-18,20H,4,13-16H2,1-3H3,(H,30,31)/t18-/m1/s1
InChIKeyXXUXNYGQEWBEEL-GOSISDBHSA-N
MW554.64 g/mol
LogP4.90
Rot. Bonds7

About (3R)-6-[5-ethylsulfonyl-2-(4-fluorophenoxy)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one

(3R)-6-[5-ethylsulfonyl-2-(4-fluorophenoxy)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 118609000) has the molecular formula C28H31FN4O5S and a molecular weight of 554.64 g/mol. Its IUPAC name is (3R)-6-[5-ethylsulfonyl-2-(4-fluorophenoxy)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name(3R)-6-[5-ethylsulfonyl-2-(4-fluorophenoxy)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
PubChem CID118609000
Molecular FormulaC28H31FN4O5S
Molecular Weight554.64 g/mol
Exact Mass554.20
IUPAC Name(3R)-6-[5-ethylsulfonyl-2-(4-fluorophenoxy)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCCS(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)c1
InChIInChI=1S/C28H31FN4O5S/c1-4-39(35,36)22-9-11-25(38-21-7-5-19(29)6-8-21)23(17-22)30-26-12-10-24-27(31-26)33(18(2)28(34)32(24)3)20-13-15-37-16-14-20/h5-12,17-18,20H,4,13-16H2,1-3H3,(H,30,31)/t18-/m1/s1
InChIKeyXXUXNYGQEWBEEL-GOSISDBHSA-N
XLogP4.90
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-6-[5-ethylsulfonyl-2-(4-fluorophenoxy)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[5-ethylsulfonyl-2-(4-fluorophenoxy)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of (3R)-6-[5-ethylsulfonyl-2-(4-fluorophenoxy)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (CID 118609000) is (3R)-6-[5-ethylsulfonyl-2-(4-fluorophenoxy)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for (3R)-6-[5-ethylsulfonyl-2-(4-fluorophenoxy)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for (3R)-6-[5-ethylsulfonyl-2-(4-fluorophenoxy)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is CCS(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)c1.
What is the InChIKey of (3R)-6-[5-ethylsulfonyl-2-(4-fluorophenoxy)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is XXUXNYGQEWBEEL-GOSISDBHSA-N. The full InChI is InChI=1S/C28H31FN4O5S/c1-4-39(35,36)22-9-11-25(38-21-7-5-19(29)6-8-21)23(17-22)30-26-12-10-24-27(31-26)33(18(2)28(34)32(24)3)20-13-15-37-16-14-20/h5-12,17-18,20H,4,13-16H2,1-3H3,(H,30,31)/t18-/m1/s1.
What are the key properties of (3R)-6-[5-ethylsulfonyl-2-(4-fluorophenoxy)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
(3R)-6-[5-ethylsulfonyl-2-(4-fluorophenoxy)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 554.64 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[5-ethylsulfonyl-2-(4-fluorophenoxy)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 118609000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).