bis(tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate);tert-butyl 4-[2-amino-5-(3,6-dihydro-2H-thiopyran-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 4-(2-amino-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-bromo-2-fluorobenzoate;2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C102H120B2Br3F5N10O14S2 — CID 161411213

About bis(tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate);tert-butyl 4-[2-amino-5-(3,6-dihydro-2H-thiopyran-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 4-(2-amino-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-bromo-2-fluorobenzoate;2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

bis(tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate);tert-butyl 4-[2-amino-5-(3,6-dihydro-2H-thiopyran-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 4-(2-amino-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-bromo-2-fluorobenzoate;2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 161411213) has the molecular formula C102H120B2Br3F5N10O14S2 and a molecular weight of 2130.60 g/mol. Its IUPAC name is bis(tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate);tert-butyl 4-[2-amino-5-(3,6-dihydro-2H-thiopyran-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 4-(2-amino-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-bromo-2-fluorobenzoate;2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: bis(tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate);tert-butyl 4-[2-amino-5-(3,6-dihydro-2H-thiopyran-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 4-(2-amino-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-bromo-2-fluorobenzoate;2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• PubChem CID: 161411213
• Molecular Formula: C102H120B2Br3F5N10O14S2
• Molecular Weight: 2130.60 g/mol
• Exact Mass: 2126.61
• IUPAC Name: bis(tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate);tert-butyl 4-[2-amino-5-(3,6-dihydro-2H-thiopyran-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 4-(2-amino-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-bromo-2-fluorobenzoate;2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• SMILES: CC(C)(C)OC(=O)c1ccc(-c2cc(Br)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2cc(Br)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2cc(C3=CCSCC3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2cccnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(Br)cc1F.CC1(C)OB(C2=CCSCC2)OC1(C)C.CC1(C)OB(c2cccnc2N)OC1(C)C
• InChI: InChI=1S/C21H23FN2O2S.2C16H16BrFN2O2.C16H17FN2O2.C11H17BN2O2.C11H19BO2S.C11H12BrFO2/c1-21(2,3)26-20(25)16-5-4-14(11-18(16)22)17-10-15(12-24-19(17)23)13-6-8-27-9-7-13;2*1-16(2,3)22-15(21)11-5-4-9(6-13(11)18)12-7-10(17)8-20-14(12)19;1-16(2,3)21-15(20)12-7-6-10(9-13(12)17)11-5-4-8-19-14(11)18;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13;1-10(2)11(3,4)14-12(13-10)9-5-7-15-8-6-9;1-11(2,3)15-10(14)8-5-4-7(12)6-9(8)13/h4-6,10-12H,7-9H2,1-3H3,(H2,23,24);2*4-8H,1-3H3,(H2,19,20);4-9H,1-3H3,(H2,18,19);5-7H,1-4H3,(H2,13,14);5H,6-8H2,1-4H3;4-6H,1-3H3
• InChIKey: VVMLQJPJRHIPCI-UHFFFAOYSA-N
• XLogP: 23.93
• TPSA: 362.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2130.60
LogP ≤ 5	23.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

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 bis(tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate);tert-butyl 4-[2-amino-5-(3,6-dihydro-2H-thiopyran-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 4-(2-amino-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-bromo-2-fluorobenzoate;2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The IUPAC name of bis(tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate);tert-butyl 4-[2-amino-5-(3,6-dihydro-2H-thiopyran-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 4-(2-amino-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-bromo-2-fluorobenzoate;2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 161411213) is bis(tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate);tert-butyl 4-[2-amino-5-(3,6-dihydro-2H-thiopyran-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 4-(2-amino-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-bromo-2-fluorobenzoate;2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

What is the SMILES notation for bis(tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate);tert-butyl 4-[2-amino-5-(3,6-dihydro-2H-thiopyran-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 4-(2-amino-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-bromo-2-fluorobenzoate;2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The canonical SMILES for bis(tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate);tert-butyl 4-[2-amino-5-(3,6-dihydro-2H-thiopyran-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 4-(2-amino-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-bromo-2-fluorobenzoate;2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC(C)(C)OC(=O)c1ccc(-c2cc(Br)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2cc(Br)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2cc(C3=CCSCC3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2cccnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(Br)cc1F.CC1(C)OB(C2=CCSCC2)OC1(C)C.CC1(C)OB(c2cccnc2N)OC1(C)C.

What is the InChIKey of bis(tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate);tert-butyl 4-[2-amino-5-(3,6-dihydro-2H-thiopyran-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 4-(2-amino-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-bromo-2-fluorobenzoate;2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The InChIKey is VVMLQJPJRHIPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2S.2C16H16BrFN2O2.C16H17FN2O2.C11H17BN2O2.C11H19BO2S.C11H12BrFO2/c1-21(2,3)26-20(25)16-5-4-14(11-18(16)22)17-10-15(12-24-19(17)23)13-6-8-27-9-7-13;2*1-16(2,3)22-15(21)11-5-4-9(6-13(11)18)12-7-10(17)8-20-14(12)19;1-16(2,3)21-15(20)12-7-6-10(9-13(12)17)11-5-4-8-19-14(11)18;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13;1-10(2)11(3,4)14-12(13-10)9-5-7-15-8-6-9;1-11(2,3)15-10(14)8-5-4-7(12)6-9(8)13/h4-6,10-12H,7-9H2,1-3H3,(H2,23,24);2*4-8H,1-3H3,(H2,19,20);4-9H,1-3H3,(H2,18,19);5-7H,1-4H3,(H2,13,14);5H,6-8H2,1-4H3;4-6H,1-3H3.

What are the key properties of bis(tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate);tert-butyl 4-[2-amino-5-(3,6-dihydro-2H-thiopyran-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 4-(2-amino-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-bromo-2-fluorobenzoate;2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

bis(tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate);tert-butyl 4-[2-amino-5-(3,6-dihydro-2H-thiopyran-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 4-(2-amino-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-bromo-2-fluorobenzoate;2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 2130.60 g/mol, XLogP of 23.93, 12 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate);tert-butyl 4-[2-amino-5-(3,6-dihydro-2H-thiopyran-4-yl)-3-pyridinyl]-2-fluorobenzoate;tert-butyl 4-(2-amino-3-pyridinyl)-2-fluorobenzoate;tert-butyl 4-bromo-2-fluorobenzoate;2-(3,6-dihydro-2H-thiopyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 161411213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).