azane;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;5-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one;5-chloro-6-iodo-2,3-dihydroisoindol-1-one;5-chloro-6-pyridin-3-yl-2,3-dihydroisoindol-1-one;methyl 4-amino-5-iodo-2-methylbenzoate;methyl 4-amino-2-methylbenzoate;methyl 2-(bromomethyl)-4-chloro-5-iodobenzoate;methyl 4-chloro-5-iodo-2-methylbenzoate;pyridin-3-ylboronic acid

C95H85BBr2Cl5I4N17O13 — CID 158361824

IUPACazane;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;5-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one;5-chloro-6-iodo-2,3-dihydroisoindol-1-one;5-chloro-6-pyridin-3-yl-2,3-dihydroisoindol-1-one;methyl 4-amino-5-iodo-2-methylbenzoate;methyl 4-amino-2-methylbenzoate;methyl 2-(bromomethyl)-4-chloro-5-iodobenzoate;methyl 4-chloro-5-iodo-2-methylbenzoate;pyridin-3-ylboronic acid
SMILESBrc1cccc(-c2nncn2C2CC2)n1.COC(=O)c1cc(I)c(Cl)cc1C.COC(=O)c1cc(I)c(Cl)cc1CBr.COC(=O)c1cc(I)c(N)cc1C.COC(=O)c1ccc(N)cc1C.N.O=C1NCc2cc(Cl)c(-c3cccnc3)cc21.O=C1NCc2cc(Cl)c(I)cc21.O=C1c2cc(-c3cccnc3)c(Cl)cc2CN1c1cccc(-c2nncn2C2CC2)n1.OB(O)c1cccnc1
InChIInChI=1S/C23H17ClN6O.C13H9ClN2O.C10H9BrN4.C9H7BrClIO2.C9H8ClIO2.C9H10INO2.C9H11NO2.C8H5ClINO.C5H6BNO2.H3N/c24-19-9-15-12-29(23(31)18(15)10-17(19)14-3-2-8-25-11-14)21-5-1-4-20(27-21)22-28-26-13-30(22)16-6-7-16;14-12-4-9-7-16-13(17)11(9)5-10(12)8-2-1-3-15-6-8;11-9-3-1-2-8(13-9)10-14-12-6-15(10)7-4-5-7;1-14-9(13)6-3-8(12)7(11)2-5(6)4-10;1-5-3-7(10)8(11)4-6(5)9(12)13-2;1-5-3-8(11)7(10)4-6(5)9(12)13-2;1-6-5-7(10)3-4-8(6)9(11)12-2;9-6-1-4-3-11-8(12)5(4)2-7(6)10;8-6(9)5-2-1-3-7-4-5;/h1-5,8-11,13,16H,6-7,12H2;1-6H,7H2,(H,16,17);1-3,6-7H,4-5H2;2-3H,4H2,1H3;3-4H,1-2H3;3-4H,11H2,1-2H3;3-5H,10H2,1-2H3;1-2H,3H2,(H,11,12);1-4,8-9H;1H3
InChIKeyIOYOXRBHCJSTGQ-UHFFFAOYSA-N
MW2528.33 g/mol
LogP20.74
Rot. Bonds13

About azane;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;5-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one;5-chloro-6-iodo-2,3-dihydroisoindol-1-one;5-chloro-6-pyridin-3-yl-2,3-dihydroisoindol-1-one;methyl 4-amino-5-iodo-2-methylbenzoate;methyl 4-amino-2-methylbenzoate;methyl 2-(bromomethyl)-4-chloro-5-iodobenzoate;methyl 4-chloro-5-iodo-2-methylbenzoate;pyridin-3-ylboronic acid

azane;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;5-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one;5-chloro-6-iodo-2,3-dihydroisoindol-1-one;5-chloro-6-pyridin-3-yl-2,3-dihydroisoindol-1-one;methyl 4-amino-5-iodo-2-methylbenzoate;methyl 4-amino-2-methylbenzoate;methyl 2-(bromomethyl)-4-chloro-5-iodobenzoate;methyl 4-chloro-5-iodo-2-methylbenzoate;pyridin-3-ylboronic acid (PubChem CID 158361824) has the molecular formula C95H85BBr2Cl5I4N17O13 and a molecular weight of 2528.33 g/mol. Its IUPAC name is azane;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;5-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one;5-chloro-6-iodo-2,3-dihydroisoindol-1-one;5-chloro-6-pyridin-3-yl-2,3-dihydroisoindol-1-one;methyl 4-amino-5-iodo-2-methylbenzoate;methyl 4-amino-2-methylbenzoate;methyl 2-(bromomethyl)-4-chloro-5-iodobenzoate;methyl 4-chloro-5-iodo-2-methylbenzoate;pyridin-3-ylboronic acid.

Molecular Properties

Compound Nameazane;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;5-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one;5-chloro-6-iodo-2,3-dihydroisoindol-1-one;5-chloro-6-pyridin-3-yl-2,3-dihydroisoindol-1-one;methyl 4-amino-5-iodo-2-methylbenzoate;methyl 4-amino-2-methylbenzoate;methyl 2-(bromomethyl)-4-chloro-5-iodobenzoate;methyl 4-chloro-5-iodo-2-methylbenzoate;pyridin-3-ylboronic acid
PubChem CID158361824
Molecular FormulaC95H85BBr2Cl5I4N17O13
Molecular Weight2528.33 g/mol
Exact Mass2522.96
IUPAC Nameazane;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;5-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one;5-chloro-6-iodo-2,3-dihydroisoindol-1-one;5-chloro-6-pyridin-3-yl-2,3-dihydroisoindol-1-one;methyl 4-amino-5-iodo-2-methylbenzoate;methyl 4-amino-2-methylbenzoate;methyl 2-(bromomethyl)-4-chloro-5-iodobenzoate;methyl 4-chloro-5-iodo-2-methylbenzoate;pyridin-3-ylboronic acid
SMILESBrc1cccc(-c2nncn2C2CC2)n1.COC(=O)c1cc(I)c(Cl)cc1C.COC(=O)c1cc(I)c(Cl)cc1CBr.COC(=O)c1cc(I)c(N)cc1C.COC(=O)c1ccc(N)cc1C.N.O=C1NCc2cc(Cl)c(-c3cccnc3)cc21.O=C1NCc2cc(Cl)c(I)cc21.O=C1c2cc(-c3cccnc3)c(Cl)cc2CN1c1cccc(-c2nncn2C2CC2)n1.OB(O)c1cccnc1
InChIInChI=1S/C23H17ClN6O.C13H9ClN2O.C10H9BrN4.C9H7BrClIO2.C9H8ClIO2.C9H10INO2.C9H11NO2.C8H5ClINO.C5H6BNO2.H3N/c24-19-9-15-12-29(23(31)18(15)10-17(19)14-3-2-8-25-11-14)21-5-1-4-20(27-21)22-28-26-13-30(22)16-6-7-16;14-12-4-9-7-16-13(17)11(9)5-10(12)8-2-1-3-15-6-8;11-9-3-1-2-8(13-9)10-14-12-6-15(10)7-4-5-7;1-14-9(13)6-3-8(12)7(11)2-5(6)4-10;1-5-3-7(10)8(11)4-6(5)9(12)13-2;1-5-3-8(11)7(10)4-6(5)9(12)13-2;1-6-5-7(10)3-4-8(6)9(11)12-2;9-6-1-4-3-11-8(12)5(4)2-7(6)10;8-6(9)5-2-1-3-7-4-5;/h1-5,8-11,13,16H,6-7,12H2;1-6H,7H2,(H,16,17);1-3,6-7H,4-5H2;2-3H,4H2,1H3;3-4H,1-2H3;3-4H,11H2,1-2H3;3-5H,10H2,1-2H3;1-2H,3H2,(H,11,12);1-4,8-9H;1H3
InChIKeyIOYOXRBHCJSTGQ-UHFFFAOYSA-N
XLogP20.74
TPSA437.08 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds13
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002528.33
LogP ≤ 520.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze azane;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;5-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one;5-chloro-6-iodo-2,3-dihydroisoindol-1-one;5-chloro-6-pyridin-3-yl-2,3-dihydroisoindol-1-one;methyl 4-amino-5-iodo-2-methylbenzoate;methyl 4-amino-2-methylbenzoate;methyl 2-(bromomethyl)-4-chloro-5-iodobenzoate;methyl 4-chloro-5-iodo-2-methylbenzoate;pyridin-3-ylboronic acid with MolForge

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Launch Full Analysis

Related Compounds

CID 158281814
CID 158281814
5-acetyl-6-amino-2,3-dihydroisoindol-1-one;5-acetyl-6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one;5-acetyl-6-chloro-2,3-dihydroisoindol-1-one;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;6-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-3H-isoindole-5-carboxylic acid;methyl 4-acetyl-3-aminobenzoate;methyl 4-acetyl-5-amino-2-bromobenzoate;methyl 4-acetyl-5-amino-2-cyanobenzoate
CID 158480470
2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;methyl 6-amino-1-oxo-2,3-dihydroisoindole-5-carboxylate;methyl 6-bromo-1-oxo-2,3-dihydroisoindole-5-carboxylate;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-oxo-6-pyridin-3-yl-3H-isoindole-5-carboxylate;methyl 1-oxo-6-pyridin-3-yl-2,3-dihydroisoindole-5-carboxylate;pyridin-3-ylboronic acid
CID 159790753

Frequently Asked Questions

What is the IUPAC name of azane;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;5-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one;5-chloro-6-iodo-2,3-dihydroisoindol-1-one;5-chloro-6-pyridin-3-yl-2,3-dihydroisoindol-1-one;methyl 4-amino-5-iodo-2-methylbenzoate;methyl 4-amino-2-methylbenzoate;methyl 2-(bromomethyl)-4-chloro-5-iodobenzoate;methyl 4-chloro-5-iodo-2-methylbenzoate;pyridin-3-ylboronic acid?
The IUPAC name of azane;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;5-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one;5-chloro-6-iodo-2,3-dihydroisoindol-1-one;5-chloro-6-pyridin-3-yl-2,3-dihydroisoindol-1-one;methyl 4-amino-5-iodo-2-methylbenzoate;methyl 4-amino-2-methylbenzoate;methyl 2-(bromomethyl)-4-chloro-5-iodobenzoate;methyl 4-chloro-5-iodo-2-methylbenzoate;pyridin-3-ylboronic acid (CID 158361824) is azane;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;5-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one;5-chloro-6-iodo-2,3-dihydroisoindol-1-one;5-chloro-6-pyridin-3-yl-2,3-dihydroisoindol-1-one;methyl 4-amino-5-iodo-2-methylbenzoate;methyl 4-amino-2-methylbenzoate;methyl 2-(bromomethyl)-4-chloro-5-iodobenzoate;methyl 4-chloro-5-iodo-2-methylbenzoate;pyridin-3-ylboronic acid.
What is the SMILES notation for azane;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;5-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one;5-chloro-6-iodo-2,3-dihydroisoindol-1-one;5-chloro-6-pyridin-3-yl-2,3-dihydroisoindol-1-one;methyl 4-amino-5-iodo-2-methylbenzoate;methyl 4-amino-2-methylbenzoate;methyl 2-(bromomethyl)-4-chloro-5-iodobenzoate;methyl 4-chloro-5-iodo-2-methylbenzoate;pyridin-3-ylboronic acid?
The canonical SMILES for azane;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;5-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one;5-chloro-6-iodo-2,3-dihydroisoindol-1-one;5-chloro-6-pyridin-3-yl-2,3-dihydroisoindol-1-one;methyl 4-amino-5-iodo-2-methylbenzoate;methyl 4-amino-2-methylbenzoate;methyl 2-(bromomethyl)-4-chloro-5-iodobenzoate;methyl 4-chloro-5-iodo-2-methylbenzoate;pyridin-3-ylboronic acid is Brc1cccc(-c2nncn2C2CC2)n1.COC(=O)c1cc(I)c(Cl)cc1C.COC(=O)c1cc(I)c(Cl)cc1CBr.COC(=O)c1cc(I)c(N)cc1C.COC(=O)c1ccc(N)cc1C.N.O=C1NCc2cc(Cl)c(-c3cccnc3)cc21.O=C1NCc2cc(Cl)c(I)cc21.O=C1c2cc(-c3cccnc3)c(Cl)cc2CN1c1cccc(-c2nncn2C2CC2)n1.OB(O)c1cccnc1.
What is the InChIKey of azane;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;5-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one;5-chloro-6-iodo-2,3-dihydroisoindol-1-one;5-chloro-6-pyridin-3-yl-2,3-dihydroisoindol-1-one;methyl 4-amino-5-iodo-2-methylbenzoate;methyl 4-amino-2-methylbenzoate;methyl 2-(bromomethyl)-4-chloro-5-iodobenzoate;methyl 4-chloro-5-iodo-2-methylbenzoate;pyridin-3-ylboronic acid?
The InChIKey is IOYOXRBHCJSTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O.C13H9ClN2O.C10H9BrN4.C9H7BrClIO2.C9H8ClIO2.C9H10INO2.C9H11NO2.C8H5ClINO.C5H6BNO2.H3N/c24-19-9-15-12-29(23(31)18(15)10-17(19)14-3-2-8-25-11-14)21-5-1-4-20(27-21)22-28-26-13-30(22)16-6-7-16;14-12-4-9-7-16-13(17)11(9)5-10(12)8-2-1-3-15-6-8;11-9-3-1-2-8(13-9)10-14-12-6-15(10)7-4-5-7;1-14-9(13)6-3-8(12)7(11)2-5(6)4-10;1-5-3-7(10)8(11)4-6(5)9(12)13-2;1-5-3-8(11)7(10)4-6(5)9(12)13-2;1-6-5-7(10)3-4-8(6)9(11)12-2;9-6-1-4-3-11-8(12)5(4)2-7(6)10;8-6(9)5-2-1-3-7-4-5;/h1-5,8-11,13,16H,6-7,12H2;1-6H,7H2,(H,16,17);1-3,6-7H,4-5H2;2-3H,4H2,1H3;3-4H,1-2H3;3-4H,11H2,1-2H3;3-5H,10H2,1-2H3;1-2H,3H2,(H,11,12);1-4,8-9H;1H3.
What are the key properties of azane;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;5-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one;5-chloro-6-iodo-2,3-dihydroisoindol-1-one;5-chloro-6-pyridin-3-yl-2,3-dihydroisoindol-1-one;methyl 4-amino-5-iodo-2-methylbenzoate;methyl 4-amino-2-methylbenzoate;methyl 2-(bromomethyl)-4-chloro-5-iodobenzoate;methyl 4-chloro-5-iodo-2-methylbenzoate;pyridin-3-ylboronic acid?
azane;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;5-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one;5-chloro-6-iodo-2,3-dihydroisoindol-1-one;5-chloro-6-pyridin-3-yl-2,3-dihydroisoindol-1-one;methyl 4-amino-5-iodo-2-methylbenzoate;methyl 4-amino-2-methylbenzoate;methyl 2-(bromomethyl)-4-chloro-5-iodobenzoate;methyl 4-chloro-5-iodo-2-methylbenzoate;pyridin-3-ylboronic acid has a molecular weight of 2528.33 g/mol, XLogP of 20.74, 13 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-bromo-6-(4-cyclopropyl-1,2,4-triazol-3-yl)pyridine;5-chloro-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one;5-chloro-6-iodo-2,3-dihydroisoindol-1-one;5-chloro-6-pyridin-3-yl-2,3-dihydroisoindol-1-one;methyl 4-amino-5-iodo-2-methylbenzoate;methyl 4-amino-2-methylbenzoate;methyl 2-(bromomethyl)-4-chloro-5-iodobenzoate;methyl 4-chloro-5-iodo-2-methylbenzoate;pyridin-3-ylboronic acid is sourced from PubChem (CID 158361824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).