4-bromo-2-fluorobenzoic acid;3-bromopyridin-2-amine;tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane

C79H99B2Br3F4N10O12 — CID 159885037

About 4-bromo-2-fluorobenzoic acid;3-bromopyridin-2-amine;tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane

4-bromo-2-fluorobenzoic acid;3-bromopyridin-2-amine;tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane (PubChem CID 159885037) has the molecular formula C79H99B2Br3F4N10O12 and a molecular weight of 1718.05 g/mol. Its IUPAC name is 4-bromo-2-fluorobenzoic acid;3-bromopyridin-2-amine;tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane.

Molecular Properties

• Compound Name: 4-bromo-2-fluorobenzoic acid;3-bromopyridin-2-amine;tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane
• PubChem CID: 159885037
• Molecular Formula: C79H99B2Br3F4N10O12
• Molecular Weight: 1718.05 g/mol
• Exact Mass: 1714.51
• IUPAC Name: 4-bromo-2-fluorobenzoic acid;3-bromopyridin-2-amine;tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane
• SMILES: C.C.CC(C)(C)OC(=O)c1ccc(-c2cc(Br)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)OC(C)(C)C)c(F)c3)c2)cn1.CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1ncccc1Br.O=C(O)c1ccc(Br)cc1F
• InChI: InChI=1S/C21H23FN4O2.C17H24BFO4.C16H16BrFN2O2.C11H19BN2O2.C7H4BrFO2.C5H5BrN2.2CH4/c1-5-26-12-15(11-25-26)14-8-17(19(23)24-10-14)13-6-7-16(18(22)9-13)20(27)28-21(2,3)4;1-15(2,3)21-14(20)12-9-8-11(10-13(12)19)18-22-16(4,5)17(6,7)23-18;1-16(2,3)22-15(21)11-5-4-9(6-13(11)18)12-7-10(17)8-20-14(12)19;1-6-14-8-9(7-13-14)12-15-10(2,3)11(4,5)16-12;8-4-1-2-5(7(10)11)6(9)3-4;6-4-2-1-3-8-5(4)7;;/h6-12H,5H2,1-4H3,(H2,23,24);8-10H,1-7H3;4-8H,1-3H3,(H2,19,20);7-8H,6H2,1-5H3;1-3H,(H,10,11);1-3H,(H2,7,8);2*1H4
• InChIKey: NUAGTSVJZAABAP-UHFFFAOYSA-N
• XLogP: 17.76
• TPSA: 305.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1718.05
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluorobenzoic acid;3-bromopyridin-2-amine;tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane?

The IUPAC name of 4-bromo-2-fluorobenzoic acid;3-bromopyridin-2-amine;tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane (CID 159885037) is 4-bromo-2-fluorobenzoic acid;3-bromopyridin-2-amine;tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane.

What is the SMILES notation for 4-bromo-2-fluorobenzoic acid;3-bromopyridin-2-amine;tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane?

The canonical SMILES for 4-bromo-2-fluorobenzoic acid;3-bromopyridin-2-amine;tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane is C.C.CC(C)(C)OC(=O)c1ccc(-c2cc(Br)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)OC(C)(C)C)c(F)c3)c2)cn1.CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1ncccc1Br.O=C(O)c1ccc(Br)cc1F.

What is the InChIKey of 4-bromo-2-fluorobenzoic acid;3-bromopyridin-2-amine;tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane?

The InChIKey is NUAGTSVJZAABAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2.C17H24BFO4.C16H16BrFN2O2.C11H19BN2O2.C7H4BrFO2.C5H5BrN2.2CH4/c1-5-26-12-15(11-25-26)14-8-17(19(23)24-10-14)13-6-7-16(18(22)9-13)20(27)28-21(2,3)4;1-15(2,3)21-14(20)12-9-8-11(10-13(12)19)18-22-16(4,5)17(6,7)23-18;1-16(2,3)22-15(21)11-5-4-9(6-13(11)18)12-7-10(17)8-20-14(12)19;1-6-14-8-9(7-13-14)12-15-10(2,3)11(4,5)16-12;8-4-1-2-5(7(10)11)6(9)3-4;6-4-2-1-3-8-5(4)7;;/h6-12H,5H2,1-4H3,(H2,23,24);8-10H,1-7H3;4-8H,1-3H3,(H2,19,20);7-8H,6H2,1-5H3;1-3H,(H,10,11);1-3H,(H2,7,8);2*1H4.

What are the key properties of 4-bromo-2-fluorobenzoic acid;3-bromopyridin-2-amine;tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane?

4-bromo-2-fluorobenzoic acid;3-bromopyridin-2-amine;tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane has a molecular weight of 1718.05 g/mol, XLogP of 17.76, 11 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-fluorobenzoic acid;3-bromopyridin-2-amine;tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane is sourced from PubChem (CID 159885037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).