5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)indol-3-yl]pyridin-3-amine;7-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-[1,2,4]triazolo[4,3-a]pyridine

C48H40BBrCl2N14O2 — CID 161172333

About 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)indol-3-yl]pyridin-3-amine;7-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-[1,2,4]triazolo[4,3-a]pyridine

5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)indol-3-yl]pyridin-3-amine;7-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 161172333) has the molecular formula C48H40BBrCl2N14O2 and a molecular weight of 1006.57 g/mol. Its IUPAC name is 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)indol-3-yl]pyridin-3-amine;7-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

• Compound Name: 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)indol-3-yl]pyridin-3-amine;7-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
• PubChem CID: 161172333
• Molecular Formula: C48H40BBrCl2N14O2
• Molecular Weight: 1006.57 g/mol
• Exact Mass: 1004.21
• IUPAC Name: 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)indol-3-yl]pyridin-3-amine;7-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
• SMILES: Nc1cncc(Br)c1Cl.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(-c3ccn4cnnc4c3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(-c3ccn4cnnc4c3)c2cc1C
• InChI: InChI=1S/C22H22BN5O2.C21H14ClN7.C5H4BrClN2/c1-14-9-19-16(11-18(14)24-6)17(23-29-21(2,3)22(4,5)30-23)12-28(19)15-7-8-27-13-25-26-20(27)10-15;1-12-5-19-14(7-18(12)24-2)16(15-8-25-9-17(23)21(15)22)10-29(19)13-3-4-28-11-26-27-20(28)6-13;6-3-1-9-2-4(8)5(3)7/h7-13H,1-5H3;3-11H,23H2,1H3;1-2H,8H2
• InChIKey: URIQJHRPAHOAHO-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 175.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.57
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)indol-3-yl]pyridin-3-amine;7-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?

The IUPAC name of 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)indol-3-yl]pyridin-3-amine;7-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-[1,2,4]triazolo[4,3-a]pyridine (CID 161172333) is 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)indol-3-yl]pyridin-3-amine;7-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-[1,2,4]triazolo[4,3-a]pyridine.

What is the SMILES notation for 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)indol-3-yl]pyridin-3-amine;7-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?

The canonical SMILES for 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)indol-3-yl]pyridin-3-amine;7-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-[1,2,4]triazolo[4,3-a]pyridine is Nc1cncc(Br)c1Cl.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(-c3ccn4cnnc4c3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(-c3ccn4cnnc4c3)c2cc1C.

What is the InChIKey of 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)indol-3-yl]pyridin-3-amine;7-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?

The InChIKey is URIQJHRPAHOAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BN5O2.C21H14ClN7.C5H4BrClN2/c1-14-9-19-16(11-18(14)24-6)17(23-29-21(2,3)22(4,5)30-23)12-28(19)15-7-8-27-13-25-26-20(27)10-15;1-12-5-19-14(7-18(12)24-2)16(15-8-25-9-17(23)21(15)22)10-29(19)13-3-4-28-11-26-27-20(28)6-13;6-3-1-9-2-4(8)5(3)7/h7-13H,1-5H3;3-11H,23H2,1H3;1-2H,8H2.

What are the key properties of 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)indol-3-yl]pyridin-3-amine;7-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?

5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)indol-3-yl]pyridin-3-amine;7-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 1006.57 g/mol, XLogP of 10.74, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-7-yl)indol-3-yl]pyridin-3-amine;7-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 161172333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).