(3R)-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3H-pyrido[2,3-b]pyrazin-2-one

C27H36F3N5O4S — CID 118608972

About (3R)-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3H-pyrido[2,3-b]pyrazin-2-one

(3R)-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 118608972) has the molecular formula C27H36F3N5O4S and a molecular weight of 583.68 g/mol. Its IUPAC name is (3R)-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

• Compound Name: (3R)-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3H-pyrido[2,3-b]pyrazin-2-one
• PubChem CID: 118608972
• Molecular Formula: C27H36F3N5O4S
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.24
• IUPAC Name: (3R)-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3H-pyrido[2,3-b]pyrazin-2-one
• SMILES: COc1ccc(S(=O)(=O)C(C)C)cc1Nc1ccc2c(n1)N(C1CCN(CCC(F)(F)F)CC1)[C@H](C)C(=O)N2C
• InChI: InChI=1S/C27H36F3N5O4S/c1-17(2)40(37,38)20-6-8-23(39-5)21(16-20)31-24-9-7-22-25(32-24)35(18(3)26(36)33(22)4)19-10-13-34(14-11-19)15-12-27(28,29)30/h6-9,16-19H,10-15H2,1-5H3,(H,31,32)/t18-/m1/s1
• InChIKey: MFQCWWODEYWRJW-GOSISDBHSA-N
• XLogP: 4.60
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3H-pyrido[2,3-b]pyrazin-2-one?

The IUPAC name of (3R)-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3H-pyrido[2,3-b]pyrazin-2-one (CID 118608972) is (3R)-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3H-pyrido[2,3-b]pyrazin-2-one.

What is the SMILES notation for (3R)-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3H-pyrido[2,3-b]pyrazin-2-one?

The canonical SMILES for (3R)-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3H-pyrido[2,3-b]pyrazin-2-one is COc1ccc(S(=O)(=O)C(C)C)cc1Nc1ccc2c(n1)N(C1CCN(CCC(F)(F)F)CC1)[C@H](C)C(=O)N2C.

What is the InChIKey of (3R)-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3H-pyrido[2,3-b]pyrazin-2-one?

The InChIKey is MFQCWWODEYWRJW-GOSISDBHSA-N. The full InChI is InChI=1S/C27H36F3N5O4S/c1-17(2)40(37,38)20-6-8-23(39-5)21(16-20)31-24-9-7-22-25(32-24)35(18(3)26(36)33(22)4)19-10-13-34(14-11-19)15-12-27(28,29)30/h6-9,16-19H,10-15H2,1-5H3,(H,31,32)/t18-/m1/s1.

What are the key properties of (3R)-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3H-pyrido[2,3-b]pyrazin-2-one?

(3R)-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 583.68 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 118608972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).