5-bromo-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]-3-methylthiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-piperidin-4-ylthiophen-2-yl)pyridin-2-amine;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane

C111H132B3Br2F8N27O14S3 — CID 158076356

About 5-bromo-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]-3-methylthiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-piperidin-4-ylthiophen-2-yl)pyridin-2-amine;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;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-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]-3-methylthiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-piperidin-4-ylthiophen-2-yl)pyridin-2-amine;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane (PubChem CID 158076356) has the molecular formula C111H132B3Br2F8N27O14S3 and a molecular weight of 2508.88 g/mol. Its IUPAC name is 5-bromo-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]-3-methylthiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-piperidin-4-ylthiophen-2-yl)pyridin-2-amine;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;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-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]-3-methylthiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-piperidin-4-ylthiophen-2-yl)pyridin-2-amine;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
• PubChem CID: 158076356
• Molecular Formula: C111H132B3Br2F8N27O14S3
• Molecular Weight: 2508.88 g/mol
• Exact Mass: 2505.81
• IUPAC Name: 5-bromo-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]-3-methylthiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-piperidin-4-ylthiophen-2-yl)pyridin-2-amine;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;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.COc1ccc(-n2nnnc2-c2cc(-c3cc(C)c(C4CCN(C(=O)OC(C)(C)C)CC4)s3)cnc2N)c(F)c1F.COc1ccc(-n2nnnc2-c2cc(-c3cc(C)c(C4CCNCC4)s3)cnc2N)c(F)c1F.COc1ccc(-n2nnnc2-c2cc(B3OC(C)(C)C(C)(C)O3)cnc2N)c(F)c1F.COc1ccc(-n2nnnc2-c2cc(Br)cnc2N)c(F)c1F.Cc1cc(Br)sc1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C28H31F2N7O3S.C23H23F2N7OS.C19H21BF2N6O3.C15H22BrNO2S.C13H26B2O4.C13H9BrF2N6O/c1-15-12-21(41-24(15)16-8-10-36(11-9-16)27(38)40-28(2,3)4)17-13-18(25(31)32-14-17)26-33-34-35-37(26)19-6-7-20(39-5)23(30)22(19)29;1-12-9-18(34-21(12)13-5-7-27-8-6-13)14-10-15(22(26)28-11-14)23-29-30-31-32(23)16-3-4-17(33-2)20(25)19(16)24;1-18(2)19(3,4)31-20(30-18)10-8-11(16(23)24-9-10)17-25-26-27-28(17)12-6-7-13(29-5)15(22)14(12)21;1-10-9-12(16)20-13(10)11-5-7-17(8-6-11)14(18)19-15(2,3)4;1-10(2)11(3,4)17-14(16-10)9-15-18-12(5,6)13(7,8)19-15;1-23-9-3-2-8(10(15)11(9)16)22-13(19-20-21-22)7-4-6(14)5-18-12(7)17/h6-7,12-14,16H,8-11H2,1-5H3,(H2,31,32);3-4,9-11,13,27H,5-8H2,1-2H3,(H2,26,28);6-9H,1-5H3,(H2,23,24);9,11H,5-8H2,1-4H3;9H2,1-8H3;2-5H,1H3,(H2,17,18)
• InChIKey: FMKOAQKWWNIBRT-UHFFFAOYSA-N
• XLogP: 21.73
• TPSA: 493.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 42
• Rotatable Bonds: 20
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2508.88
LogP ≤ 5	21.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]-3-methylthiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-piperidin-4-ylthiophen-2-yl)pyridin-2-amine;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;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-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]-3-methylthiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-piperidin-4-ylthiophen-2-yl)pyridin-2-amine;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane (CID 158076356) is 5-bromo-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]-3-methylthiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-piperidin-4-ylthiophen-2-yl)pyridin-2-amine;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;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-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]-3-methylthiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-piperidin-4-ylthiophen-2-yl)pyridin-2-amine;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;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-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]-3-methylthiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-piperidin-4-ylthiophen-2-yl)pyridin-2-amine;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;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.COc1ccc(-n2nnnc2-c2cc(-c3cc(C)c(C4CCN(C(=O)OC(C)(C)C)CC4)s3)cnc2N)c(F)c1F.COc1ccc(-n2nnnc2-c2cc(-c3cc(C)c(C4CCNCC4)s3)cnc2N)c(F)c1F.COc1ccc(-n2nnnc2-c2cc(B3OC(C)(C)C(C)(C)O3)cnc2N)c(F)c1F.COc1ccc(-n2nnnc2-c2cc(Br)cnc2N)c(F)c1F.Cc1cc(Br)sc1C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 5-bromo-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]-3-methylthiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-piperidin-4-ylthiophen-2-yl)pyridin-2-amine;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;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 FMKOAQKWWNIBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O3S.C23H23F2N7OS.C19H21BF2N6O3.C15H22BrNO2S.C13H26B2O4.C13H9BrF2N6O/c1-15-12-21(41-24(15)16-8-10-36(11-9-16)27(38)40-28(2,3)4)17-13-18(25(31)32-14-17)26-33-34-35-37(26)19-6-7-20(39-5)23(30)22(19)29;1-12-9-18(34-21(12)13-5-7-27-8-6-13)14-10-15(22(26)28-11-14)23-29-30-31-32(23)16-3-4-17(33-2)20(25)19(16)24;1-18(2)19(3,4)31-20(30-18)10-8-11(16(23)24-9-10)17-25-26-27-28(17)12-6-7-13(29-5)15(22)14(12)21;1-10-9-12(16)20-13(10)11-5-7-17(8-6-11)14(18)19-15(2,3)4;1-10(2)11(3,4)17-14(16-10)9-15-18-12(5,6)13(7,8)19-15;1-23-9-3-2-8(10(15)11(9)16)22-13(19-20-21-22)7-4-6(14)5-18-12(7)17/h6-7,12-14,16H,8-11H2,1-5H3,(H2,31,32);3-4,9-11,13,27H,5-8H2,1-2H3,(H2,26,28);6-9H,1-5H3,(H2,23,24);9,11H,5-8H2,1-4H3;9H2,1-8H3;2-5H,1H3,(H2,17,18).

What are the key properties of 5-bromo-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]-3-methylthiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-piperidin-4-ylthiophen-2-yl)pyridin-2-amine;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;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-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]-3-methylthiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-piperidin-4-ylthiophen-2-yl)pyridin-2-amine;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;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 2508.88 g/mol, XLogP of 21.73, 20 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 4-[5-[6-amino-5-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-3-pyridinyl]-3-methylthiophen-2-yl]piperidine-1-carboxylate;tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-piperidin-4-ylthiophen-2-yl)pyridin-2-amine;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;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 158076356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).