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

C31H31F2N5O4 — CID 167318398

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

7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2R)-2-methyl-1-prop-2-enoylpiperidin-4-yl]pyrido[2,3-b]pyrazine-2,3-dione (PubChem CID 167318398) has the molecular formula C31H31F2N5O4 and a molecular weight of 575.62 g/mol. Its IUPAC name is 7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2R)-2-methyl-1-prop-2-enoylpiperidin-4-yl]pyrido[2,3-b]pyrazine-2,3-dione.

Molecular Properties

• Compound Name: 7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2R)-2-methyl-1-prop-2-enoylpiperidin-4-yl]pyrido[2,3-b]pyrazine-2,3-dione
• PubChem CID: 167318398
• Molecular Formula: C31H31F2N5O4
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.23
• IUPAC Name: 7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2R)-2-methyl-1-prop-2-enoylpiperidin-4-yl]pyrido[2,3-b]pyrazine-2,3-dione
• SMILES: C=CC(=O)N1CCC(n2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc32)C[C@H]1C
• InChI: InChI=1S/C31H31F2N5O4/c1-6-24(40)36-13-11-19(14-18(36)5)37-22-15-21(33)27(25-20(32)8-7-9-23(25)39)35-29(22)38(31(42)30(37)41)28-17(4)10-12-34-26(28)16(2)3/h6-10,12,15-16,18-19,39H,1,11,13-14H2,2-5H3/t18-,19?/m1/s1
• InChIKey: GSIKXWNUHJPKBX-MRTLOADZSA-N
• XLogP: 4.76
• TPSA: 110.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	4.76
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 7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2R)-2-methyl-1-prop-2-enoylpiperidin-4-yl]pyrido[2,3-b]pyrazine-2,3-dione?

The IUPAC name of 7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2R)-2-methyl-1-prop-2-enoylpiperidin-4-yl]pyrido[2,3-b]pyrazine-2,3-dione (CID 167318398) is 7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2R)-2-methyl-1-prop-2-enoylpiperidin-4-yl]pyrido[2,3-b]pyrazine-2,3-dione.

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

The canonical SMILES for 7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2R)-2-methyl-1-prop-2-enoylpiperidin-4-yl]pyrido[2,3-b]pyrazine-2,3-dione is C=CC(=O)N1CCC(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 7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2R)-2-methyl-1-prop-2-enoylpiperidin-4-yl]pyrido[2,3-b]pyrazine-2,3-dione?

The InChIKey is GSIKXWNUHJPKBX-MRTLOADZSA-N. The full InChI is InChI=1S/C31H31F2N5O4/c1-6-24(40)36-13-11-19(14-18(36)5)37-22-15-21(33)27(25-20(32)8-7-9-23(25)39)35-29(22)38(31(42)30(37)41)28-17(4)10-12-34-26(28)16(2)3/h6-10,12,15-16,18-19,39H,1,11,13-14H2,2-5H3/t18-,19?/m1/s1.

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

7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2R)-2-methyl-1-prop-2-enoylpiperidin-4-yl]pyrido[2,3-b]pyrazine-2,3-dione has a molecular weight of 575.62 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2R)-2-methyl-1-prop-2-enoylpiperidin-4-yl]pyrido[2,3-b]pyrazine-2,3-dione is sourced from PubChem (CID 167318398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).