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

C24H29F3N4O5S — CID 118608963

IUPAC(3R)-1,3-dimethyl-4-(oxan-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCC(C)S(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)c1
InChIInChI=1S/C24H29F3N4O5S/c1-14(2)37(33,34)17-5-7-20(36-24(25,26)27)18(13-17)28-21-8-6-19-22(29-21)31(15(3)23(32)30(19)4)16-9-11-35-12-10-16/h5-8,13-16H,9-12H2,1-4H3,(H,28,29)/t15-/m1/s1
InChIKeyNWZYECGSOWYJGE-OAHLLOKOSA-N
MW542.58 g/mol
LogP4.26
Rot. Bonds6

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

(3R)-1,3-dimethyl-4-(oxan-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 118608963) has the molecular formula C24H29F3N4O5S and a molecular weight of 542.58 g/mol. Its IUPAC name is (3R)-1,3-dimethyl-4-(oxan-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name(3R)-1,3-dimethyl-4-(oxan-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one
PubChem CID118608963
Molecular FormulaC24H29F3N4O5S
Molecular Weight542.58 g/mol
Exact Mass542.18
IUPAC Name(3R)-1,3-dimethyl-4-(oxan-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCC(C)S(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)c1
InChIInChI=1S/C24H29F3N4O5S/c1-14(2)37(33,34)17-5-7-20(36-24(25,26)27)18(13-17)28-21-8-6-19-22(29-21)31(15(3)23(32)30(19)4)16-9-11-35-12-10-16/h5-8,13-16H,9-12H2,1-4H3,(H,28,29)/t15-/m1/s1
InChIKeyNWZYECGSOWYJGE-OAHLLOKOSA-N
XLogP4.26
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1,3-dimethyl-4-(oxan-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of (3R)-1,3-dimethyl-4-(oxan-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one (CID 118608963) is (3R)-1,3-dimethyl-4-(oxan-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for (3R)-1,3-dimethyl-4-(oxan-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for (3R)-1,3-dimethyl-4-(oxan-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one is CC(C)S(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)c1.
What is the InChIKey of (3R)-1,3-dimethyl-4-(oxan-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is NWZYECGSOWYJGE-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H29F3N4O5S/c1-14(2)37(33,34)17-5-7-20(36-24(25,26)27)18(13-17)28-21-8-6-19-22(29-21)31(15(3)23(32)30(19)4)16-9-11-35-12-10-16/h5-8,13-16H,9-12H2,1-4H3,(H,28,29)/t15-/m1/s1.
What are the key properties of (3R)-1,3-dimethyl-4-(oxan-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one?
(3R)-1,3-dimethyl-4-(oxan-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 542.58 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3-dimethyl-4-(oxan-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 118608963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).