4-(5-bromo-3-pyridinyl)-2-(2-fluorophenyl)-1,8-naphthyridine;2-[4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-(2-fluorophenyl)-4-[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
C88H82BBrF3N15O7 — CID 158628305
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(5-bromo-3-pyridinyl)-2-(2-fluorophenyl)-1,8-naphthyridine;2-[4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-(2-fluorophenyl)-4-[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(CCOC3CCCCO3)c2)OC1(C)C.Fc1ccccc1-c1cc(-c2cncc(-c3cnn(CCOC4CCCCO4)c3)c2)c2cccnc2n1.Fc1ccccc1-c1cc(-c2cncc(Br)c2)c2cccnc2n1.OCCn1cc(-c2cncc(-c3cc(-c4ccccc4F)nc4ncccc34)c2)cn1
InChIInChI=1S/C29H26FN5O2.C24H18FN5O.C19H11BrFN3.C16H27BN2O4/c30-26-8-2-1-6-24(26)27-15-25(23-7-5-10-32-29(23)34-27)21-14-20(16-31-17-21)22-18-33-35(19-22)11-13-37-28-9-3-4-12-36-28;25-22-6-2-1-4-20(22)23-11-21(19-5-3-7-27-24(19)29-23)17-10-16(12-26-13-17)18-14-28-30(15-18)8-9-31;20-13-8-12(10-22-11-13)16-9-18(15-4-1-2-6-17(15)21)24-19-14(16)5-3-7-23-19;1-15(2)16(3,4)23-17(22-15)13-11-18-19(12-13)8-10-21-14-7-5-6-9-20-14/h1-2,5-8,10,14-19,28H,3-4,9,11-13H2;1-7,10-15,31H,8-9H2;1-11H;11-12,14H,5-10H2,1-4H3
InChIKeyHYWIYHWZTPDTJD-UHFFFAOYSA-N
MW1609.43 g/mol
LogP17.24
Rot. Bonds19
About 4-(5-bromo-3-pyridinyl)-2-(2-fluorophenyl)-1,8-naphthyridine;2-[4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-(2-fluorophenyl)-4-[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
4-(5-bromo-3-pyridinyl)-2-(2-fluorophenyl)-1,8-naphthyridine;2-[4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-(2-fluorophenyl)-4-[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158628305) has the molecular formula C88H82BBrF3N15O7 and a molecular weight of 1609.43 g/mol. Its IUPAC name is 4-(5-bromo-3-pyridinyl)-2-(2-fluorophenyl)-1,8-naphthyridine;2-[4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-(2-fluorophenyl)-4-[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
Molecular Properties
| Compound Name | 4-(5-bromo-3-pyridinyl)-2-(2-fluorophenyl)-1,8-naphthyridine;2-[4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-(2-fluorophenyl)-4-[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole |
|---|---|
| PubChem CID | 158628305 |
| Molecular Formula | C88H82BBrF3N15O7 |
| Molecular Weight | 1609.43 g/mol |
| Exact Mass | 1607.58 |
| IUPAC Name | 4-(5-bromo-3-pyridinyl)-2-(2-fluorophenyl)-1,8-naphthyridine;2-[4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-(2-fluorophenyl)-4-[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole |
| SMILES | CC1(C)OB(c2cnn(CCOC3CCCCO3)c2)OC1(C)C.Fc1ccccc1-c1cc(-c2cncc(-c3cnn(CCOC4CCCCO4)c3)c2)c2cccnc2n1.Fc1ccccc1-c1cc(-c2cncc(Br)c2)c2cccnc2n1.OCCn1cc(-c2cncc(-c3cc(-c4ccccc4F)nc4ncccc34)c2)cn1 |
| InChI | InChI=1S/C29H26FN5O2.C24H18FN5O.C19H11BrFN3.C16H27BN2O4/c30-26-8-2-1-6-24(26)27-15-25(23-7-5-10-32-29(23)34-27)21-14-20(16-31-17-21)22-18-33-35(19-22)11-13-37-28-9-3-4-12-36-28;25-22-6-2-1-4-20(22)23-11-21(19-5-3-7-27-24(19)29-23)17-10-16(12-26-13-17)18-14-28-30(15-18)8-9-31;20-13-8-12(10-22-11-13)16-9-18(15-4-1-2-6-17(15)21)24-19-14(16)5-3-7-23-19;1-15(2)16(3,4)23-17(22-15)13-11-18-19(12-13)8-10-21-14-7-5-6-9-20-14/h1-2,5-8,10,14-19,28H,3-4,9,11-13H2;1-7,10-15,31H,8-9H2;1-11H;11-12,14H,5-10H2,1-4H3 |
| InChIKey | HYWIYHWZTPDTJD-UHFFFAOYSA-N |
| XLogP | 17.24 |
| TPSA | 245.08 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 115 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1609.43 |
| LogP ≤ 5 | 17.24 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 22 |
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-(2-fluorophenyl)-1,8-naphthyridine;2-[4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-(2-fluorophenyl)-4-[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 4-(5-bromo-3-pyridinyl)-2-(2-fluorophenyl)-1,8-naphthyridine;2-[4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-(2-fluorophenyl)-4-[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158628305) is 4-(5-bromo-3-pyridinyl)-2-(2-fluorophenyl)-1,8-naphthyridine;2-[4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-(2-fluorophenyl)-4-[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 4-(5-bromo-3-pyridinyl)-2-(2-fluorophenyl)-1,8-naphthyridine;2-[4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-(2-fluorophenyl)-4-[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 4-(5-bromo-3-pyridinyl)-2-(2-fluorophenyl)-1,8-naphthyridine;2-[4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-(2-fluorophenyl)-4-[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(CCOC3CCCCO3)c2)OC1(C)C.Fc1ccccc1-c1cc(-c2cncc(-c3cnn(CCOC4CCCCO4)c3)c2)c2cccnc2n1.Fc1ccccc1-c1cc(-c2cncc(Br)c2)c2cccnc2n1.OCCn1cc(-c2cncc(-c3cc(-c4ccccc4F)nc4ncccc34)c2)cn1.
What is the InChIKey of 4-(5-bromo-3-pyridinyl)-2-(2-fluorophenyl)-1,8-naphthyridine;2-[4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-(2-fluorophenyl)-4-[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is HYWIYHWZTPDTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O2.C24H18FN5O.C19H11BrFN3.C16H27BN2O4/c30-26-8-2-1-6-24(26)27-15-25(23-7-5-10-32-29(23)34-27)21-14-20(16-31-17-21)22-18-33-35(19-22)11-13-37-28-9-3-4-12-36-28;25-22-6-2-1-4-20(22)23-11-21(19-5-3-7-27-24(19)29-23)17-10-16(12-26-13-17)18-14-28-30(15-18)8-9-31;20-13-8-12(10-22-11-13)16-9-18(15-4-1-2-6-17(15)21)24-19-14(16)5-3-7-23-19;1-15(2)16(3,4)23-17(22-15)13-11-18-19(12-13)8-10-21-14-7-5-6-9-20-14/h1-2,5-8,10,14-19,28H,3-4,9,11-13H2;1-7,10-15,31H,8-9H2;1-11H;11-12,14H,5-10H2,1-4H3.
What are the key properties of 4-(5-bromo-3-pyridinyl)-2-(2-fluorophenyl)-1,8-naphthyridine;2-[4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-(2-fluorophenyl)-4-[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
4-(5-bromo-3-pyridinyl)-2-(2-fluorophenyl)-1,8-naphthyridine;2-[4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-(2-fluorophenyl)-4-[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1609.43 g/mol, XLogP of 17.24, 19 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-pyridinyl)-2-(2-fluorophenyl)-1,8-naphthyridine;2-[4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethanol;2-(2-fluorophenyl)-4-[5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine;1-[2-(oxan-2-yloxy)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158628305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158628305 — identifiers, structure, computed properties (public domain)
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