5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane

C37H41B2BrF4N12O4 — CID 161471130

About 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane

5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane (PubChem CID 161471130) has the molecular formula C37H41B2BrF4N12O4 and a molecular weight of 895.33 g/mol. Its IUPAC name is 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
• PubChem CID: 161471130
• Molecular Formula: C37H41B2BrF4N12O4
• Molecular Weight: 895.33 g/mol
• Exact Mass: 894.27
• IUPAC Name: 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
• SMILES: CB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)OC1(C)C.Nc1ncc(Br)cc1-c1nnnn1-c1cccc(F)c1F
• InChI: InChI=1S/C18H19BF2N6O2.C12H7BrF2N6.C7H15BO2/c1-17(2)18(3,4)29-19(28-17)10-8-11(15(22)23-9-10)16-24-25-26-27(16)13-7-5-6-12(20)14(13)21;13-6-4-7(11(16)17-5-6)12-18-19-20-21(12)9-3-1-2-8(14)10(9)15;1-6(2)7(3,4)10-8(5)9-6/h5-9H,1-4H3,(H2,22,23);1-5H,(H2,16,17);1-5H3
• InChIKey: WDCDOLARNMIBHL-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 201.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.33
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?

The IUPAC name of 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane (CID 161471130) is 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?

The canonical SMILES for 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane is CB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)OC1(C)C.Nc1ncc(Br)cc1-c1nnnn1-c1cccc(F)c1F.

What is the InChIKey of 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?

The InChIKey is WDCDOLARNMIBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BF2N6O2.C12H7BrF2N6.C7H15BO2/c1-17(2)18(3,4)29-19(28-17)10-8-11(15(22)23-9-10)16-24-25-26-27(16)13-7-5-6-12(20)14(13)21;13-6-4-7(11(16)17-5-6)12-18-19-20-21(12)9-3-1-2-8(14)10(9)15;1-6(2)7(3,4)10-8(5)9-6/h5-9H,1-4H3,(H2,22,23);1-5H,(H2,16,17);1-5H3.

What are the key properties of 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?

5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane has a molecular weight of 895.33 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 161471130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).