3-bromo-5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]pyridin-2-amine;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-(1-methylpyrazol-4-yl)pyridin-2-amine;deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C₅₃H₄₇BBrCl₂F₃N₁₂O₂ — CID 159319054

About 3-bromo-5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]pyridin-2-amine;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-(1-methylpyrazol-4-yl)pyridin-2-amine;deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

3-bromo-5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]pyridin-2-amine;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-(1-methylpyrazol-4-yl)pyridin-2-amine;deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 159319054) has the molecular formula C₅₃H₄₇BBrCl₂F₃N₁₂O₂ and a molecular weight of 1103.66 g/mol. Its IUPAC name is 3-bromo-5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]pyridin-2-amine;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-(1-methylpyrazol-4-yl)pyridin-2-amine;deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 3-bromo-5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]pyridin-2-amine;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-(1-methylpyrazol-4-yl)pyridin-2-amine;deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 159319054
• Molecular Formula: C₅₃H₄₇BBrCl₂F₃N₁₂O₂
• Molecular Weight: 1103.66 g/mol
• Exact Mass: 1101.26
• IUPAC Name: 3-bromo-5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]pyridin-2-amine;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-(1-methylpyrazol-4-yl)pyridin-2-amine;deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Cn1cc(-c2cc(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)cnc2N)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1ncc(-c2cc(-c3cc(Cl)ccc3F)nc3ncccc23)cc1Br.[2H]CF
• InChI: InChI=1S/C23H16ClFN6.C19H11BrClFN4.C10H17BN2O2.CH3F/c1-31-12-14(11-29-31)18-7-13(10-28-22(18)26)17-9-21(19-8-15(24)4-5-20(19)25)30-23-16(17)3-2-6-27-23;20-15-6-10(9-25-18(15)23)13-8-17(14-7-11(21)3-4-16(14)22)26-19-12(13)2-1-5-24-19;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-2/h2-12H,1H3,(H2,26,28);1-9H,(H2,23,25);6-7H,1-5H3;1H3/i;;;1D
• InChIKey: LDNCLFDVPUEXNK-PBJKEDEQSA-N
• XLogP: 11.94
• TPSA: 183.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.66
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]pyridin-2-amine;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-(1-methylpyrazol-4-yl)pyridin-2-amine;deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 3-bromo-5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]pyridin-2-amine;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-(1-methylpyrazol-4-yl)pyridin-2-amine;deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 159319054) is 3-bromo-5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]pyridin-2-amine;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-(1-methylpyrazol-4-yl)pyridin-2-amine;deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 3-bromo-5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]pyridin-2-amine;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-(1-methylpyrazol-4-yl)pyridin-2-amine;deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 3-bromo-5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]pyridin-2-amine;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-(1-methylpyrazol-4-yl)pyridin-2-amine;deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1cc(-c2cc(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)cnc2N)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1ncc(-c2cc(-c3cc(Cl)ccc3F)nc3ncccc23)cc1Br.[2H]CF.

What is the InChIKey of 3-bromo-5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]pyridin-2-amine;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-(1-methylpyrazol-4-yl)pyridin-2-amine;deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is LDNCLFDVPUEXNK-PBJKEDEQSA-N. The full InChI is InChI=1S/C23H16ClFN6.C19H11BrClFN4.C10H17BN2O2.CH3F/c1-31-12-14(11-29-31)18-7-13(10-28-22(18)26)17-9-21(19-8-15(24)4-5-20(19)25)30-23-16(17)3-2-6-27-23;20-15-6-10(9-25-18(15)23)13-8-17(14-7-11(21)3-4-16(14)22)26-19-12(13)2-1-5-24-19;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-2/h2-12H,1H3,(H2,26,28);1-9H,(H2,23,25);6-7H,1-5H3;1H3/i;;;1D.

What are the key properties of 3-bromo-5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]pyridin-2-amine;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-(1-methylpyrazol-4-yl)pyridin-2-amine;deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

3-bromo-5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]pyridin-2-amine;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-(1-methylpyrazol-4-yl)pyridin-2-amine;deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1103.66 g/mol, XLogP of 11.94, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]pyridin-2-amine;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-(1-methylpyrazol-4-yl)pyridin-2-amine;deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 159319054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159319054 — identifiers, structure, computed properties (public domain)

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