bis(tert-butyl 4-(2-amino-5-bromo-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;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C83H105B2Br3F4N8O12S — CID 161223863

IUPACbis(tert-butyl 4-(2-amino-5-bromo-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;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESC.C.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(-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
InChIInChI=1S/2C16H16BrFN2O2.C16H17FN2O2.C11H17BN2O2.C11H19BO2S.C11H12BrFO2.2CH4/c2*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;;/h2*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;2*1H4
InChIKeyUXWGKVQSJNBZNZ-UHFFFAOYSA-N
MW1776.19 g/mol
LogP20.26
Rot. Bonds9

About bis(tert-butyl 4-(2-amino-5-bromo-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;methane;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-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;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 161223863) has the molecular formula C83H105B2Br3F4N8O12S and a molecular weight of 1776.19 g/mol. Its IUPAC name is bis(tert-butyl 4-(2-amino-5-bromo-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;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Namebis(tert-butyl 4-(2-amino-5-bromo-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;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID161223863
Molecular FormulaC83H105B2Br3F4N8O12S
Molecular Weight1776.19 g/mol
Exact Mass1772.52
IUPAC Namebis(tert-butyl 4-(2-amino-5-bromo-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;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESC.C.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(-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
InChIInChI=1S/2C16H16BrFN2O2.C16H17FN2O2.C11H17BN2O2.C11H19BO2S.C11H12BrFO2.2CH4/c2*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;;/h2*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;2*1H4
InChIKeyUXWGKVQSJNBZNZ-UHFFFAOYSA-N
XLogP20.26
TPSA297.76 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001776.19
LogP ≤ 520.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze bis(tert-butyl 4-(2-amino-5-bromo-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;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine with MolForge

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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-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;methane;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-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;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 161223863) is bis(tert-butyl 4-(2-amino-5-bromo-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;methane;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-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;methane;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-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;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is C.C.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(-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-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;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is UXWGKVQSJNBZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H16BrFN2O2.C16H17FN2O2.C11H17BN2O2.C11H19BO2S.C11H12BrFO2.2CH4/c2*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;;/h2*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;2*1H4.
What are the key properties of bis(tert-butyl 4-(2-amino-5-bromo-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;methane;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-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;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 1776.19 g/mol, XLogP of 20.26, 9 rotatable bonds, 4 hydrogen bond donors, and 21 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-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;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 161223863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).