1-[(2R,6R)-2,6-dimethyl-1-prop-2-enoylpiperidin-4-yl]-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione

C32H33F2N5O4 — CID 167318136

About 1-[(2R,6R)-2,6-dimethyl-1-prop-2-enoylpiperidin-4-yl]-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione

1-[(2R,6R)-2,6-dimethyl-1-prop-2-enoylpiperidin-4-yl]-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione (PubChem CID 167318136) has the molecular formula C32H33F2N5O4 and a molecular weight of 589.64 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethyl-1-prop-2-enoylpiperidin-4-yl]-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione.

Molecular Properties

• Compound Name: 1-[(2R,6R)-2,6-dimethyl-1-prop-2-enoylpiperidin-4-yl]-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
• PubChem CID: 167318136
• Molecular Formula: C32H33F2N5O4
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.25
• IUPAC Name: 1-[(2R,6R)-2,6-dimethyl-1-prop-2-enoylpiperidin-4-yl]-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
• SMILES: C=CC(=O)N1[C@H](C)CC(n2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc32)C[C@H]1C
• InChI: InChI=1S/C32H33F2N5O4/c1-7-25(41)37-18(5)13-20(14-19(37)6)38-23-15-22(34)28(26-21(33)9-8-10-24(26)40)36-30(23)39(32(43)31(38)42)29-17(4)11-12-35-27(29)16(2)3/h7-12,15-16,18-20,40H,1,13-14H2,2-6H3/t18-,19-/m1/s1
• InChIKey: ZYTKSRITTJBISL-RTBURBONSA-N
• XLogP: 5.15
• TPSA: 110.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethyl-1-prop-2-enoylpiperidin-4-yl]-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?

The IUPAC name of 1-[(2R,6R)-2,6-dimethyl-1-prop-2-enoylpiperidin-4-yl]-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione (CID 167318136) is 1-[(2R,6R)-2,6-dimethyl-1-prop-2-enoylpiperidin-4-yl]-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione.

What is the SMILES notation for 1-[(2R,6R)-2,6-dimethyl-1-prop-2-enoylpiperidin-4-yl]-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?

The canonical SMILES for 1-[(2R,6R)-2,6-dimethyl-1-prop-2-enoylpiperidin-4-yl]-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione is C=CC(=O)N1[C@H](C)CC(n2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc32)C[C@H]1C.

What is the InChIKey of 1-[(2R,6R)-2,6-dimethyl-1-prop-2-enoylpiperidin-4-yl]-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?

The InChIKey is ZYTKSRITTJBISL-RTBURBONSA-N. The full InChI is InChI=1S/C32H33F2N5O4/c1-7-25(41)37-18(5)13-20(14-19(37)6)38-23-15-22(34)28(26-21(33)9-8-10-24(26)40)36-30(23)39(32(43)31(38)42)29-17(4)11-12-35-27(29)16(2)3/h7-12,15-16,18-20,40H,1,13-14H2,2-6H3/t18-,19-/m1/s1.

What are the key properties of 1-[(2R,6R)-2,6-dimethyl-1-prop-2-enoylpiperidin-4-yl]-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?

1-[(2R,6R)-2,6-dimethyl-1-prop-2-enoylpiperidin-4-yl]-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione has a molecular weight of 589.64 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,6R)-2,6-dimethyl-1-prop-2-enoylpiperidin-4-yl]-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione is sourced from PubChem (CID 167318136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).