1-(6-bromo-2-pyridinyl)ethanone;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-1-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-2-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate;tert-butyl N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate

C105H118B2BrN19O15 — CID 158739043

About 1-(6-bromo-2-pyridinyl)ethanone;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-1-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-2-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate;tert-butyl N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate

1-(6-bromo-2-pyridinyl)ethanone;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-1-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-2-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate;tert-butyl N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate (PubChem CID 158739043) has the molecular formula C105H118B2BrN19O15 and a molecular weight of 1987.74 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)ethanone;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-1-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-2-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate;tert-butyl N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate.

Molecular Properties

• Compound Name: 1-(6-bromo-2-pyridinyl)ethanone;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-1-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-2-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate;tert-butyl N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate
• PubChem CID: 158739043
• Molecular Formula: C105H118B2BrN19O15
• Molecular Weight: 1987.74 g/mol
• Exact Mass: 1985.84
• IUPAC Name: 1-(6-bromo-2-pyridinyl)ethanone;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-1-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-2-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate;tert-butyl N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate
• SMILES: CC(=O)c1cccc(-c2cc(NC(=O)OC(C)(C)C)c3cn(-c4cccc(C)n4)nc3c2)n1.CC(=O)c1cccc(-c2cc(NC(=O)OC(C)(C)C)c3cnn(-c4cccc(C)n4)c3c2)n1.CC(=O)c1cccc(Br)n1.Cc1cccc(-n2cc3c(NC(=O)OC(C)(C)C)cc(B4OC(C)(C)C(C)(C)O4)cc3n2)n1.Cc1cccc(-n2ncc3c(NC(=O)OC(C)(C)C)cc(B4OC(C)(C)C(C)(C)O4)cc32)n1
• InChI: InChI=1S/2C25H25N5O3.2C24H31BN4O4.C7H6BrNO/c1-15-8-6-11-23(26-15)30-14-18-21(28-24(32)33-25(3,4)5)12-17(13-22(18)29-30)20-10-7-9-19(27-20)16(2)31;1-15-8-6-11-23(27-15)30-22-13-17(20-10-7-9-19(28-20)16(2)31)12-21(18(22)14-26-30)29-24(32)33-25(3,4)5;1-15-10-9-11-20(26-15)29-14-17-18(27-21(30)31-22(2,3)4)12-16(13-19(17)28-29)25-32-23(5,6)24(7,8)33-25;1-15-10-9-11-20(27-15)29-19-13-16(25-32-23(5,6)24(7,8)33-25)12-18(17(19)14-26-29)28-21(30)31-22(2,3)4;1-5(10)6-3-2-4-7(8)9-6/h6-14H,1-5H3,(H,28,32);6-14H,1-5H3,(H,29,32);9-14H,1-8H3,(H,27,30);9-14H,1-8H3,(H,28,30);2-4H,1H3
• InChIKey: IMAYTZKRKNLMCR-UHFFFAOYSA-N
• XLogP: 21.48
• TPSA: 402.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1987.74
LogP ≤ 5	21.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-pyridinyl)ethanone;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-1-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-2-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate;tert-butyl N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate?

The IUPAC name of 1-(6-bromo-2-pyridinyl)ethanone;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-1-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-2-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate;tert-butyl N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate (CID 158739043) is 1-(6-bromo-2-pyridinyl)ethanone;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-1-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-2-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate;tert-butyl N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate.

What is the SMILES notation for 1-(6-bromo-2-pyridinyl)ethanone;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-1-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-2-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate;tert-butyl N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate?

The canonical SMILES for 1-(6-bromo-2-pyridinyl)ethanone;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-1-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-2-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate;tert-butyl N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate is CC(=O)c1cccc(-c2cc(NC(=O)OC(C)(C)C)c3cn(-c4cccc(C)n4)nc3c2)n1.CC(=O)c1cccc(-c2cc(NC(=O)OC(C)(C)C)c3cnn(-c4cccc(C)n4)c3c2)n1.CC(=O)c1cccc(Br)n1.Cc1cccc(-n2cc3c(NC(=O)OC(C)(C)C)cc(B4OC(C)(C)C(C)(C)O4)cc3n2)n1.Cc1cccc(-n2ncc3c(NC(=O)OC(C)(C)C)cc(B4OC(C)(C)C(C)(C)O4)cc32)n1.

What is the InChIKey of 1-(6-bromo-2-pyridinyl)ethanone;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-1-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-2-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate;tert-butyl N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate?

The InChIKey is IMAYTZKRKNLMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H25N5O3.2C24H31BN4O4.C7H6BrNO/c1-15-8-6-11-23(26-15)30-14-18-21(28-24(32)33-25(3,4)5)12-17(13-22(18)29-30)20-10-7-9-19(27-20)16(2)31;1-15-8-6-11-23(27-15)30-22-13-17(20-10-7-9-19(28-20)16(2)31)12-21(18(22)14-26-30)29-24(32)33-25(3,4)5;1-15-10-9-11-20(26-15)29-14-17-18(27-21(30)31-22(2,3)4)12-16(13-19(17)28-29)25-32-23(5,6)24(7,8)33-25;1-15-10-9-11-20(27-15)29-19-13-16(25-32-23(5,6)24(7,8)33-25)12-18(17(19)14-26-29)28-21(30)31-22(2,3)4;1-5(10)6-3-2-4-7(8)9-6/h6-14H,1-5H3,(H,28,32);6-14H,1-5H3,(H,29,32);9-14H,1-8H3,(H,27,30);9-14H,1-8H3,(H,28,30);2-4H,1H3.

What are the key properties of 1-(6-bromo-2-pyridinyl)ethanone;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-1-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-2-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate;tert-butyl N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate?

1-(6-bromo-2-pyridinyl)ethanone;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-1-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-2-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate;tert-butyl N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate has a molecular weight of 1987.74 g/mol, XLogP of 21.48, 15 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-bromo-2-pyridinyl)ethanone;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-1-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[6-(6-acetyl-2-pyridinyl)-2-(6-methyl-2-pyridinyl)indazol-4-yl]carbamate;tert-butyl N-[1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate;tert-butyl N-[2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]carbamate is sourced from PubChem (CID 158739043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).