5-bromo-6-chloropyridine-3-carbonitrile;N-[3-(2-chloro-5-cyano-3-pyridinyl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide

C52H48BBrCl2N10O4 — CID 162070783

IUPAC5-bromo-6-chloropyridine-3-carbonitrile;N-[3-(2-chloro-5-cyano-3-pyridinyl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(C#N)cnc1Cl.Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1B1OC(C)(C)C(C)(C)O1.N#Cc1cnc(Cl)c(Br)c1
InChIInChI=1S/C23H28BN3O3.C23H18ClN5O.C6H2BrClN2/c1-15-8-9-17(13-18(15)24-29-22(4,5)23(6,7)30-24)27-20(28)16-10-11-26-19(12-16)21(2,3)14-25;1-14-4-5-17(10-18(14)19-8-15(11-25)12-28-21(19)24)29-22(30)16-6-7-27-20(9-16)23(2,3)13-26;7-5-1-4(2-9)3-10-6(5)8/h8-13H,1-7H3,(H,27,28);4-10,12H,1-3H3,(H,29,30);1,3H
InChIKeyZBAYIVXUODXBOJ-UHFFFAOYSA-N
MW1038.64 g/mol
LogP11.14
Rot. Bonds8

About 5-bromo-6-chloropyridine-3-carbonitrile;N-[3-(2-chloro-5-cyano-3-pyridinyl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide

5-bromo-6-chloropyridine-3-carbonitrile;N-[3-(2-chloro-5-cyano-3-pyridinyl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide (PubChem CID 162070783) has the molecular formula C52H48BBrCl2N10O4 and a molecular weight of 1038.64 g/mol. Its IUPAC name is 5-bromo-6-chloropyridine-3-carbonitrile;N-[3-(2-chloro-5-cyano-3-pyridinyl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-6-chloropyridine-3-carbonitrile;N-[3-(2-chloro-5-cyano-3-pyridinyl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide
PubChem CID162070783
Molecular FormulaC52H48BBrCl2N10O4
Molecular Weight1038.64 g/mol
Exact Mass1036.25
IUPAC Name5-bromo-6-chloropyridine-3-carbonitrile;N-[3-(2-chloro-5-cyano-3-pyridinyl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(C#N)cnc1Cl.Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1B1OC(C)(C)C(C)(C)O1.N#Cc1cnc(Cl)c(Br)c1
InChIInChI=1S/C23H28BN3O3.C23H18ClN5O.C6H2BrClN2/c1-15-8-9-17(13-18(15)24-29-22(4,5)23(6,7)30-24)27-20(28)16-10-11-26-19(12-16)21(2,3)14-25;1-14-4-5-17(10-18(14)19-8-15(11-25)12-28-21(19)24)29-22(30)16-6-7-27-20(9-16)23(2,3)13-26;7-5-1-4(2-9)3-10-6(5)8/h8-13H,1-7H3,(H,27,28);4-10,12H,1-3H3,(H,29,30);1,3H
InChIKeyZBAYIVXUODXBOJ-UHFFFAOYSA-N
XLogP11.14
TPSA223.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.64
LogP ≤ 511.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloropyridine-3-carbonitrile;N-[3-(2-chloro-5-cyano-3-pyridinyl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide?
The IUPAC name of 5-bromo-6-chloropyridine-3-carbonitrile;N-[3-(2-chloro-5-cyano-3-pyridinyl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide (CID 162070783) is 5-bromo-6-chloropyridine-3-carbonitrile;N-[3-(2-chloro-5-cyano-3-pyridinyl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 5-bromo-6-chloropyridine-3-carbonitrile;N-[3-(2-chloro-5-cyano-3-pyridinyl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide?
The canonical SMILES for 5-bromo-6-chloropyridine-3-carbonitrile;N-[3-(2-chloro-5-cyano-3-pyridinyl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(C#N)cnc1Cl.Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1B1OC(C)(C)C(C)(C)O1.N#Cc1cnc(Cl)c(Br)c1.
What is the InChIKey of 5-bromo-6-chloropyridine-3-carbonitrile;N-[3-(2-chloro-5-cyano-3-pyridinyl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide?
The InChIKey is ZBAYIVXUODXBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BN3O3.C23H18ClN5O.C6H2BrClN2/c1-15-8-9-17(13-18(15)24-29-22(4,5)23(6,7)30-24)27-20(28)16-10-11-26-19(12-16)21(2,3)14-25;1-14-4-5-17(10-18(14)19-8-15(11-25)12-28-21(19)24)29-22(30)16-6-7-27-20(9-16)23(2,3)13-26;7-5-1-4(2-9)3-10-6(5)8/h8-13H,1-7H3,(H,27,28);4-10,12H,1-3H3,(H,29,30);1,3H.
What are the key properties of 5-bromo-6-chloropyridine-3-carbonitrile;N-[3-(2-chloro-5-cyano-3-pyridinyl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide?
5-bromo-6-chloropyridine-3-carbonitrile;N-[3-(2-chloro-5-cyano-3-pyridinyl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide has a molecular weight of 1038.64 g/mol, XLogP of 11.14, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloropyridine-3-carbonitrile;N-[3-(2-chloro-5-cyano-3-pyridinyl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 162070783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).