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

C77H91B2Br3F4N10O12 — CID 158125464

IUPAC4-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
SMILESCC(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
InChIInChI=1S/C21H23FN4O2.C17H24BFO4.C16H16BrFN2O2.C11H19BN2O2.C7H4BrFO2.C5H5BrN2/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)
InChIKeyFSCPLNANTQWSIU-UHFFFAOYSA-N
MW1685.96 g/mol
LogP16.49
Rot. Bonds11

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

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 (PubChem CID 158125464) has the molecular formula C77H91B2Br3F4N10O12 and a molecular weight of 1685.96 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.

Molecular Properties

Compound Name4-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
PubChem CID158125464
Molecular FormulaC77H91B2Br3F4N10O12
Molecular Weight1685.96 g/mol
Exact Mass1682.45
IUPAC Name4-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
SMILESCC(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
InChIInChI=1S/C21H23FN4O2.C17H24BFO4.C16H16BrFN2O2.C11H19BN2O2.C7H4BrFO2.C5H5BrN2/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)
InChIKeyFSCPLNANTQWSIU-UHFFFAOYSA-N
XLogP16.49
TPSA305.49 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001685.96
LogP ≤ 516.49
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 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 with MolForge

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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?
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 (CID 158125464) 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.
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?
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 is 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?
The InChIKey is FSCPLNANTQWSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2.C17H24BFO4.C16H16BrFN2O2.C11H19BN2O2.C7H4BrFO2.C5H5BrN2/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).
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?
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 has a molecular weight of 1685.96 g/mol, XLogP of 16.49, 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 is sourced from PubChem (CID 158125464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).