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

C₂₉H₂₅ClF₃N₅O₄ — CID 163236215

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

7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione (PubChem CID 163236215) has the molecular formula C₂₉H₂₅ClF₃N₅O₄ and a molecular weight of 600.00 g/mol. Its IUPAC name is 7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione.

Molecular Properties

• Compound Name: 7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
• PubChem CID: 163236215
• Molecular Formula: C₂₉H₂₅ClF₃N₅O₄
• Molecular Weight: 600.00 g/mol
• Exact Mass: 599.15
• IUPAC Name: 7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
• SMILES: C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)ccc(F)c4O)c(Cl)cc32)C1
• InChI: InChI=1S/C29H25ClF3N5O4/c1-5-20(39)36-11-29(33,12-36)13-37-19-10-16(30)23(21-17(31)6-7-18(32)25(21)40)35-26(19)38(28(42)27(37)41)24-15(4)8-9-34-22(24)14(2)3/h5-10,14,40H,1,11-13H2,2-4H3
• InChIKey: HVEKXRMWESNOSE-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 110.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.00
LogP ≤ 5	4.41
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-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?

The IUPAC name of 7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione (CID 163236215) is 7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione.

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

The canonical SMILES for 7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione is C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)ccc(F)c4O)c(Cl)cc32)C1.

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

The InChIKey is HVEKXRMWESNOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N5O4/c1-5-20(39)36-11-29(33,12-36)13-37-19-10-16(30)23(21-17(31)6-7-18(32)25(21)40)35-26(19)38(28(42)27(37)41)24-15(4)8-9-34-22(24)14(2)3/h5-10,14,40H,1,11-13H2,2-4H3.

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

7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione has a molecular weight of 600.00 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione is sourced from PubChem (CID 163236215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163236215 — identifiers, structure, computed properties (public domain)

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