5-bromo-3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 2-[6-amino-5-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;iodo(trimethyl)silane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane

C83H102B3Br2F6IN20O10S2Si — CID 158206796

About 5-bromo-3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 2-[6-amino-5-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;iodo(trimethyl)silane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane

5-bromo-3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 2-[6-amino-5-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;iodo(trimethyl)silane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane (PubChem CID 158206796) has the molecular formula C83H102B3Br2F6IN20O10S2Si and a molecular weight of 2065.21 g/mol. Its IUPAC name is 5-bromo-3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 2-[6-amino-5-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;iodo(trimethyl)silane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-bromo-3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 2-[6-amino-5-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;iodo(trimethyl)silane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
• PubChem CID: 158206796
• Molecular Formula: C83H102B3Br2F6IN20O10S2Si
• Molecular Weight: 2065.21 g/mol
• Exact Mass: 2062.49
• IUPAC Name: 5-bromo-3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 2-[6-amino-5-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;iodo(trimethyl)silane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(CB2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)N1CCc2cc(-c3cnc(N)c(-c4nnnn4-c4ccc(C)c(F)c4F)c3)sc2CC1.CCOC(=O)N1CCc2cc(Br)sc2CC1.C[Si](C)(C)I.Cc1ccc(-n2nnnc2-c2cc(B3OC(C)(C)C(C)(C)O3)cnc2N)c(F)c1F.Cc1ccc(-n2nnnc2-c2cc(Br)cnc2N)c(F)c1F
• InChI: InChI=1S/C24H23F2N7O2S.C19H21BF2N6O2.C13H26B2O4.C13H9BrF2N6.C11H14BrNO2S.C3H9ISi/c1-3-35-24(34)32-8-6-14-11-19(36-18(14)7-9-32)15-10-16(22(27)28-12-15)23-29-30-31-33(23)17-5-4-13(2)20(25)21(17)26;1-10-6-7-13(15(22)14(10)21)28-17(25-26-27-28)12-8-11(9-24-16(12)23)20-29-18(2,3)19(4,5)30-20;1-10(2)11(3,4)17-14(16-10)9-15-18-12(5,6)13(7,8)19-15;1-6-2-3-9(11(16)10(6)15)22-13(19-20-21-22)8-4-7(14)5-18-12(8)17;1-2-15-11(14)13-5-3-8-7-10(12)16-9(8)4-6-13;1-5(2,3)4/h4-5,10-12H,3,6-9H2,1-2H3,(H2,27,28);6-9H,1-5H3,(H2,23,24);9H2,1-8H3;2-5H,1H3,(H2,17,18);7H,2-6H2,1H3;1-3H3
• InChIKey: GBPBRZMCGKCXLK-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 361.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2065.21
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 2-[6-amino-5-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;iodo(trimethyl)silane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane?

The IUPAC name of 5-bromo-3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 2-[6-amino-5-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;iodo(trimethyl)silane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane (CID 158206796) is 5-bromo-3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 2-[6-amino-5-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;iodo(trimethyl)silane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 5-bromo-3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 2-[6-amino-5-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;iodo(trimethyl)silane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane?

The canonical SMILES for 5-bromo-3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 2-[6-amino-5-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;iodo(trimethyl)silane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane is CC1(C)OB(CB2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)N1CCc2cc(-c3cnc(N)c(-c4nnnn4-c4ccc(C)c(F)c4F)c3)sc2CC1.CCOC(=O)N1CCc2cc(Br)sc2CC1.C[Si](C)(C)I.Cc1ccc(-n2nnnc2-c2cc(B3OC(C)(C)C(C)(C)O3)cnc2N)c(F)c1F.Cc1ccc(-n2nnnc2-c2cc(Br)cnc2N)c(F)c1F.

What is the InChIKey of 5-bromo-3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 2-[6-amino-5-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;iodo(trimethyl)silane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane?

The InChIKey is GBPBRZMCGKCXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O2S.C19H21BF2N6O2.C13H26B2O4.C13H9BrF2N6.C11H14BrNO2S.C3H9ISi/c1-3-35-24(34)32-8-6-14-11-19(36-18(14)7-9-32)15-10-16(22(27)28-12-15)23-29-30-31-33(23)17-5-4-13(2)20(25)21(17)26;1-10-6-7-13(15(22)14(10)21)28-17(25-26-27-28)12-8-11(9-24-16(12)23)20-29-18(2,3)19(4,5)30-20;1-10(2)11(3,4)17-14(16-10)9-15-18-12(5,6)13(7,8)19-15;1-6-2-3-9(11(16)10(6)15)22-13(19-20-21-22)8-4-7(14)5-18-12(8)17;1-2-15-11(14)13-5-3-8-7-10(12)16-9(8)4-6-13;1-5(2,3)4/h4-5,10-12H,3,6-9H2,1-2H3,(H2,27,28);6-9H,1-5H3,(H2,23,24);9H2,1-8H3;2-5H,1H3,(H2,17,18);7H,2-6H2,1H3;1-3H3.

What are the key properties of 5-bromo-3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 2-[6-amino-5-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;iodo(trimethyl)silane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane?

5-bromo-3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 2-[6-amino-5-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;iodo(trimethyl)silane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane has a molecular weight of 2065.21 g/mol, XLogP of 17.06, 12 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 2-[6-amino-5-[1-(2,3-difluoro-4-methylphenyl)tetrazol-5-yl]-3-pyridinyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate;iodo(trimethyl)silane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 158206796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).