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

C31H31F2N5O5 — CID 167318046

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

7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-1-[(2R)-2-(hydroxymethyl)-1-prop-2-enoylpiperidin-4-yl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione (PubChem CID 167318046) has the molecular formula C31H31F2N5O5 and a molecular weight of 591.62 g/mol. Its IUPAC name is 7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-1-[(2R)-2-(hydroxymethyl)-1-prop-2-enoylpiperidin-4-yl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione.

Molecular Properties

• Compound Name: 7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-1-[(2R)-2-(hydroxymethyl)-1-prop-2-enoylpiperidin-4-yl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
• PubChem CID: 167318046
• Molecular Formula: C31H31F2N5O5
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.23
• IUPAC Name: 7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-1-[(2R)-2-(hydroxymethyl)-1-prop-2-enoylpiperidin-4-yl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)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]1CO
• InChI: InChI=1S/C31H31F2N5O5/c1-5-24(41)36-12-10-18(13-19(36)15-39)37-22-14-21(33)27(25-20(32)7-6-8-23(25)40)35-29(22)38(31(43)30(37)42)28-17(4)9-11-34-26(28)16(2)3/h5-9,11,14,16,18-19,39-40H,1,10,12-13,15H2,2-4H3/t18?,19-/m1/s1
• InChIKey: VYEZSAUJUFYASS-MUMRKEEXSA-N
• XLogP: 3.74
• TPSA: 130.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-1-[(2R)-2-(hydroxymethyl)-1-prop-2-enoylpiperidin-4-yl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?

The IUPAC name of 7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-1-[(2R)-2-(hydroxymethyl)-1-prop-2-enoylpiperidin-4-yl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione (CID 167318046) is 7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-1-[(2R)-2-(hydroxymethyl)-1-prop-2-enoylpiperidin-4-yl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione.

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

The canonical SMILES for 7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-1-[(2R)-2-(hydroxymethyl)-1-prop-2-enoylpiperidin-4-yl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)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]1CO.

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

The InChIKey is VYEZSAUJUFYASS-MUMRKEEXSA-N. The full InChI is InChI=1S/C31H31F2N5O5/c1-5-24(41)36-12-10-18(13-19(36)15-39)37-22-14-21(33)27(25-20(32)7-6-8-23(25)40)35-29(22)38(31(43)30(37)42)28-17(4)9-11-34-26(28)16(2)3/h5-9,11,14,16,18-19,39-40H,1,10,12-13,15H2,2-4H3/t18?,19-/m1/s1.

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

7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-1-[(2R)-2-(hydroxymethyl)-1-prop-2-enoylpiperidin-4-yl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione has a molecular weight of 591.62 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-1-[(2R)-2-(hydroxymethyl)-1-prop-2-enoylpiperidin-4-yl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione is sourced from PubChem (CID 167318046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).