5-bromopyridin-3-amine;5-[1-(4-isocyano-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(4-isocyano-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C44H40BBrN12O2 — CID 157362618

IUPAC5-bromopyridin-3-amine;5-[1-(4-isocyano-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(4-isocyano-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESNc1cncc(Br)c1.[C-]#[N+]c1cc(C)nc(-n2ncc3ccc(-c4cncc(N)c4)cc32)c1.[C-]#[N+]c1cc(C)nc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c1
InChIInChI=1S/C20H21BN4O2.C19H14N6.C5H5BrN2/c1-13-9-16(22-6)11-18(24-13)25-17-10-15(8-7-14(17)12-23-25)21-26-19(2,3)20(4,5)27-21;1-12-5-17(21-2)8-19(24-12)25-18-7-13(3-4-14(18)10-23-25)15-6-16(20)11-22-9-15;6-4-1-5(7)3-8-2-4/h7-12H,1-5H3;3-11H,20H2,1H3;1-3H,7H2
InChIKeyBIUSQIGNKKCAQS-UHFFFAOYSA-N
MW859.60 g/mol
LogP8.93
Rot. Bonds4

About 5-bromopyridin-3-amine;5-[1-(4-isocyano-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(4-isocyano-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

5-bromopyridin-3-amine;5-[1-(4-isocyano-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(4-isocyano-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 157362618) has the molecular formula C44H40BBrN12O2 and a molecular weight of 859.60 g/mol. Its IUPAC name is 5-bromopyridin-3-amine;5-[1-(4-isocyano-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(4-isocyano-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name5-bromopyridin-3-amine;5-[1-(4-isocyano-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(4-isocyano-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID157362618
Molecular FormulaC44H40BBrN12O2
Molecular Weight859.60 g/mol
Exact Mass858.27
IUPAC Name5-bromopyridin-3-amine;5-[1-(4-isocyano-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(4-isocyano-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESNc1cncc(Br)c1.[C-]#[N+]c1cc(C)nc(-n2ncc3ccc(-c4cncc(N)c4)cc32)c1.[C-]#[N+]c1cc(C)nc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c1
InChIInChI=1S/C20H21BN4O2.C19H14N6.C5H5BrN2/c1-13-9-16(22-6)11-18(24-13)25-17-10-15(8-7-14(17)12-23-25)21-26-19(2,3)20(4,5)27-21;1-12-5-17(21-2)8-19(24-12)25-18-7-13(3-4-14(18)10-23-25)15-6-16(20)11-22-9-15;6-4-1-5(7)3-8-2-4/h7-12H,1-5H3;3-11H,20H2,1H3;1-3H,7H2
InChIKeyBIUSQIGNKKCAQS-UHFFFAOYSA-N
XLogP8.93
TPSA166.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.60
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[5-[4-Amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]ethyl]-3-bromoquinolin-2-amine
CID 156304023
2-(Aminomethyl)-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridin-4-amine;2-[6-[6-(5-amino-3-pyridinyl)indazol-1-yl]-2-pyridinyl]acetonitrile
CID 118663773
3-Bromoaniline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]aniline
CID 157279674
5-Bromopyridin-3-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridin-3-amine
CID 157465821
1-(4-Bromo-2-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanone
CID 157821174
1-(5-Bromo-3-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-3-pyridinyl]ethanone
CID 158043023
8-Bromo-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;carbanide;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 160819800
N-[2-(6-bromo-2-pyridinyl)propan-2-yl]acetamide;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;N-[2-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]propan-2-yl]acetamide
CID 161207597
Tert-butyl 2-(6-bromo-2-pyridinyl)pyrrolidine-1-carboxylate;tert-butyl 2-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole
CID 161512274
6-Bromopyridine-2-carbonitrile;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile
CID 162035511
5-(2-Benzylindazol-6-yl)-7-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529619
5-(2-Benzylindazol-6-yl)-7-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529664

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridin-3-amine;5-[1-(4-isocyano-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(4-isocyano-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 5-bromopyridin-3-amine;5-[1-(4-isocyano-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(4-isocyano-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 157362618) is 5-bromopyridin-3-amine;5-[1-(4-isocyano-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(4-isocyano-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 5-bromopyridin-3-amine;5-[1-(4-isocyano-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(4-isocyano-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 5-bromopyridin-3-amine;5-[1-(4-isocyano-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(4-isocyano-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Nc1cncc(Br)c1.[C-]#[N+]c1cc(C)nc(-n2ncc3ccc(-c4cncc(N)c4)cc32)c1.[C-]#[N+]c1cc(C)nc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c1.
What is the InChIKey of 5-bromopyridin-3-amine;5-[1-(4-isocyano-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(4-isocyano-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is BIUSQIGNKKCAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN4O2.C19H14N6.C5H5BrN2/c1-13-9-16(22-6)11-18(24-13)25-17-10-15(8-7-14(17)12-23-25)21-26-19(2,3)20(4,5)27-21;1-12-5-17(21-2)8-19(24-12)25-18-7-13(3-4-14(18)10-23-25)15-6-16(20)11-22-9-15;6-4-1-5(7)3-8-2-4/h7-12H,1-5H3;3-11H,20H2,1H3;1-3H,7H2.
What are the key properties of 5-bromopyridin-3-amine;5-[1-(4-isocyano-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(4-isocyano-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
5-bromopyridin-3-amine;5-[1-(4-isocyano-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(4-isocyano-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 859.60 g/mol, XLogP of 8.93, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridin-3-amine;5-[1-(4-isocyano-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(4-isocyano-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 157362618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).