7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine

C61H60BBrF4N12O6 — CID 159250039

About 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine

7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine (PubChem CID 159250039) has the molecular formula C61H60BBrF4N12O6 and a molecular weight of 1223.94 g/mol. Its IUPAC name is 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine.

Molecular Properties

• Compound Name: 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine
• PubChem CID: 159250039
• Molecular Formula: C61H60BBrF4N12O6
• Molecular Weight: 1223.94 g/mol
• Exact Mass: 1222.40
• IUPAC Name: 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine
• SMILES: CC(C)(C)OC(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)n1.Fc1ccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(-c4cn[nH]c4)cc3n2)cc1F.Fc1ccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(Br)cc3n2)cc1F
• InChI: InChI=1S/C25H20F2N6O.C22H17BrF2N4O.C14H23BN2O4/c26-19-5-4-15(9-20(19)27)25-18(14-33(32-25)24-3-1-2-8-34-24)21-6-7-22-23(31-21)10-16(11-28-22)17-12-29-30-13-17;23-14-10-20-19(26-11-14)7-6-18(27-20)15-12-29(21-3-1-2-8-30-21)28-22(15)13-4-5-16(24)17(25)9-13;1-12(2,3)19-11(18)17-9-8-10(16-17)15-20-13(4,5)14(6,7)21-15/h4-7,9-14,24H,1-3,8H2,(H,29,30);4-7,9-12,21H,1-3,8H2;8-9H,1-7H3
• InChIKey: KVEGTBKMJYHDIJ-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 196.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.94
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine?

The IUPAC name of 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine (CID 159250039) is 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine.

What is the SMILES notation for 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine?

The canonical SMILES for 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine is CC(C)(C)OC(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)n1.Fc1ccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(-c4cn[nH]c4)cc3n2)cc1F.Fc1ccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(Br)cc3n2)cc1F.

What is the InChIKey of 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine?

The InChIKey is KVEGTBKMJYHDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O.C22H17BrF2N4O.C14H23BN2O4/c26-19-5-4-15(9-20(19)27)25-18(14-33(32-25)24-3-1-2-8-34-24)21-6-7-22-23(31-21)10-16(11-28-22)17-12-29-30-13-17;23-14-10-20-19(26-11-14)7-6-18(27-20)15-12-29(21-3-1-2-8-30-21)28-22(15)13-4-5-16(24)17(25)9-13;1-12(2,3)19-11(18)17-9-8-10(16-17)15-20-13(4,5)14(6,7)21-15/h4-7,9-14,24H,1-3,8H2,(H,29,30);4-7,9-12,21H,1-3,8H2;8-9H,1-7H3.

What are the key properties of 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine?

7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine has a molecular weight of 1223.94 g/mol, XLogP of 13.39, 8 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(1H-pyrazol-4-yl)-1,5-naphthyridine is sourced from PubChem (CID 159250039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).