4-(5-bromo-3-pyridinyl)-2-(5-chloro-2-fluorophenyl)-1,8-naphthyridine;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine
C81H92B2BrCl2F2N15O6 — CID 159902914
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(5-bromo-3-pyridinyl)-2-(5-chloro-2-fluorophenyl)-1,8-naphthyridine;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CN1CCC(n2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1.CN1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.Fc1ccc(Cl)cc1-c1cc(-c2cncc(Br)c2)c2cccnc2n1
InChIInChI=1S/C28H24ClFN6.C19H32BN3O4.C19H10BrClFN3.C15H26BN3O2/c1-35-9-6-22(7-10-35)36-17-20(16-33-36)18-11-19(15-31-14-18)24-13-27(25-12-21(29)4-5-26(25)30)34-28-23(24)3-2-8-32-28;1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20;20-12-6-11(9-23-10-12)15-8-18(16-7-13(21)3-4-17(16)22)25-19-14(15)2-1-5-24-19;1-14(2)15(3,4)21-16(20-14)12-10-17-19(11-12)13-6-8-18(5)9-7-13/h2-5,8,11-17,22H,6-7,9-10H2,1H3;12-13,15H,8-11H2,1-7H3;1-10H;10-11,13H,6-9H2,1-5H3
InChIKeyNWEQMEBSXQFRSL-UHFFFAOYSA-N
MW1582.16 g/mol
LogP16.40
Rot. Bonds10
About 4-(5-bromo-3-pyridinyl)-2-(5-chloro-2-fluorophenyl)-1,8-naphthyridine;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine
4-(5-bromo-3-pyridinyl)-2-(5-chloro-2-fluorophenyl)-1,8-naphthyridine;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine (PubChem CID 159902914) has the molecular formula C81H92B2BrCl2F2N15O6 and a molecular weight of 1582.16 g/mol. Its IUPAC name is 4-(5-bromo-3-pyridinyl)-2-(5-chloro-2-fluorophenyl)-1,8-naphthyridine;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine.
Molecular Properties
| Compound Name | 4-(5-bromo-3-pyridinyl)-2-(5-chloro-2-fluorophenyl)-1,8-naphthyridine;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine |
|---|---|
| PubChem CID | 159902914 |
| Molecular Formula | C81H92B2BrCl2F2N15O6 |
| Molecular Weight | 1582.16 g/mol |
| Exact Mass | 1579.61 |
| IUPAC Name | 4-(5-bromo-3-pyridinyl)-2-(5-chloro-2-fluorophenyl)-1,8-naphthyridine;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine |
| SMILES | CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CN1CCC(n2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1.CN1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.Fc1ccc(Cl)cc1-c1cc(-c2cncc(Br)c2)c2cccnc2n1 |
| InChI | InChI=1S/C28H24ClFN6.C19H32BN3O4.C19H10BrClFN3.C15H26BN3O2/c1-35-9-6-22(7-10-35)36-17-20(16-33-36)18-11-19(15-31-14-18)24-13-27(25-12-21(29)4-5-26(25)30)34-28-23(24)3-2-8-32-28;1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20;20-12-6-11(9-23-10-12)15-8-18(16-7-13(21)3-4-17(16)22)25-19-14(15)2-1-5-24-19;1-14(2)15(3,4)21-16(20-14)12-10-17-19(11-12)13-6-8-18(5)9-7-13/h2-5,8,11-17,22H,6-7,9-10H2,1H3;12-13,15H,8-11H2,1-7H3;1-10H;10-11,13H,6-9H2,1-5H3 |
| InChIKey | NWEQMEBSXQFRSL-UHFFFAOYSA-N |
| XLogP | 16.40 |
| TPSA | 203.74 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 109 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1582.16 |
| LogP ≤ 5 | 16.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-(5-bromo-3-pyridinyl)-2-(5-chloro-2-fluorophenyl)-1,8-naphthyridine;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine?
The IUPAC name of 4-(5-bromo-3-pyridinyl)-2-(5-chloro-2-fluorophenyl)-1,8-naphthyridine;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine (CID 159902914) is 4-(5-bromo-3-pyridinyl)-2-(5-chloro-2-fluorophenyl)-1,8-naphthyridine;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine.
What is the SMILES notation for 4-(5-bromo-3-pyridinyl)-2-(5-chloro-2-fluorophenyl)-1,8-naphthyridine;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine?
The canonical SMILES for 4-(5-bromo-3-pyridinyl)-2-(5-chloro-2-fluorophenyl)-1,8-naphthyridine;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine is CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CN1CCC(n2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1.CN1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.Fc1ccc(Cl)cc1-c1cc(-c2cncc(Br)c2)c2cccnc2n1.
What is the InChIKey of 4-(5-bromo-3-pyridinyl)-2-(5-chloro-2-fluorophenyl)-1,8-naphthyridine;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine?
The InChIKey is NWEQMEBSXQFRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN6.C19H32BN3O4.C19H10BrClFN3.C15H26BN3O2/c1-35-9-6-22(7-10-35)36-17-20(16-33-36)18-11-19(15-31-14-18)24-13-27(25-12-21(29)4-5-26(25)30)34-28-23(24)3-2-8-32-28;1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20;20-12-6-11(9-23-10-12)15-8-18(16-7-13(21)3-4-17(16)22)25-19-14(15)2-1-5-24-19;1-14(2)15(3,4)21-16(20-14)12-10-17-19(11-12)13-6-8-18(5)9-7-13/h2-5,8,11-17,22H,6-7,9-10H2,1H3;12-13,15H,8-11H2,1-7H3;1-10H;10-11,13H,6-9H2,1-5H3.
What are the key properties of 4-(5-bromo-3-pyridinyl)-2-(5-chloro-2-fluorophenyl)-1,8-naphthyridine;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine?
4-(5-bromo-3-pyridinyl)-2-(5-chloro-2-fluorophenyl)-1,8-naphthyridine;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine has a molecular weight of 1582.16 g/mol, XLogP of 16.40, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-pyridinyl)-2-(5-chloro-2-fluorophenyl)-1,8-naphthyridine;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine is sourced from PubChem (CID 159902914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159902914 — identifiers, structure, computed properties (public domain)
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