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

C25H32F3N5O4S — CID 118608976

IUPAC(3R)-1,3-dimethyl-4-(1-methylpiperidin-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(C2CCN(C)CC2)[C@H](C)C(=O)N3C)c1
InChIInChI=1S/C25H32F3N5O4S/c1-15(2)38(35,36)18-6-8-21(37-25(26,27)28)19(14-18)29-22-9-7-20-23(30-22)33(16(3)24(34)32(20)5)17-10-12-31(4)13-11-17/h6-9,14-17H,10-13H2,1-5H3,(H,29,30)/t16-/m1/s1
InChIKeyTZYQXDHGNRRZOT-MRXNPFEDSA-N
MW555.62 g/mol
LogP4.17
Rot. Bonds6

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

(3R)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 118608976) has the molecular formula C25H32F3N5O4S and a molecular weight of 555.62 g/mol. Its IUPAC name is (3R)-1,3-dimethyl-4-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one
PubChem CID118608976
Molecular FormulaC25H32F3N5O4S
Molecular Weight555.62 g/mol
Exact Mass555.21
IUPAC Name(3R)-1,3-dimethyl-4-(1-methylpiperidin-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(C2CCN(C)CC2)[C@H](C)C(=O)N3C)c1
InChIInChI=1S/C25H32F3N5O4S/c1-15(2)38(35,36)18-6-8-21(37-25(26,27)28)19(14-18)29-22-9-7-20-23(30-22)33(16(3)24(34)32(20)5)17-10-12-31(4)13-11-17/h6-9,14-17H,10-13H2,1-5H3,(H,29,30)/t16-/m1/s1
InChIKeyTZYQXDHGNRRZOT-MRXNPFEDSA-N
XLogP4.17
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.62
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-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)-1,3-dimethyl-4-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one (CID 118608976) is (3R)-1,3-dimethyl-4-(1-methylpiperidin-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-(1-methylpiperidin-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-(1-methylpiperidin-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(C2CCN(C)CC2)[C@H](C)C(=O)N3C)c1.
What is the InChIKey of (3R)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is TZYQXDHGNRRZOT-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H32F3N5O4S/c1-15(2)38(35,36)18-6-8-21(37-25(26,27)28)19(14-18)29-22-9-7-20-23(30-22)33(16(3)24(34)32(20)5)17-10-12-31(4)13-11-17/h6-9,14-17H,10-13H2,1-5H3,(H,29,30)/t16-/m1/s1.
What are the key properties of (3R)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one?
(3R)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 555.62 g/mol, XLogP of 4.17, 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-(1-methylpiperidin-4-yl)-6-[5-propan-2-ylsulfonyl-2-(trifluoromethoxy)anilino]-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 118608976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).