5-bromo-6-chloropyridine-3-carbonitrile;2-(2-cyanopropan-2-yl)-N-[3-(2,5-dichloro-3-pyridinyl)-4-methylphenyl]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

C51H48BBrCl3N9O4 — CID 160774908

IUPAC5-bromo-6-chloropyridine-3-carbonitrile;2-(2-cyanopropan-2-yl)-N-[3-(2,5-dichloro-3-pyridinyl)-4-methylphenyl]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(Cl)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.C22H18Cl2N4O.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;1-13-4-5-16(10-17(13)18-9-15(23)11-27-20(18)24)28-21(29)14-6-7-26-19(8-14)22(2,3)12-25;7-5-1-4(2-9)3-10-6(5)8/h8-13H,1-7H3,(H,27,28);4-11H,1-3H3,(H,28,29);1,3H
InChIKeyRZUXFRLODBJVTG-UHFFFAOYSA-N
MW1048.08 g/mol
LogP11.92
Rot. Bonds8

About 5-bromo-6-chloropyridine-3-carbonitrile;2-(2-cyanopropan-2-yl)-N-[3-(2,5-dichloro-3-pyridinyl)-4-methylphenyl]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;2-(2-cyanopropan-2-yl)-N-[3-(2,5-dichloro-3-pyridinyl)-4-methylphenyl]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 160774908) has the molecular formula C51H48BBrCl3N9O4 and a molecular weight of 1048.08 g/mol. Its IUPAC name is 5-bromo-6-chloropyridine-3-carbonitrile;2-(2-cyanopropan-2-yl)-N-[3-(2,5-dichloro-3-pyridinyl)-4-methylphenyl]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;2-(2-cyanopropan-2-yl)-N-[3-(2,5-dichloro-3-pyridinyl)-4-methylphenyl]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 CID160774908
Molecular FormulaC51H48BBrCl3N9O4
Molecular Weight1048.08 g/mol
Exact Mass1045.22
IUPAC Name5-bromo-6-chloropyridine-3-carbonitrile;2-(2-cyanopropan-2-yl)-N-[3-(2,5-dichloro-3-pyridinyl)-4-methylphenyl]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(Cl)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.C22H18Cl2N4O.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;1-13-4-5-16(10-17(13)18-9-15(23)11-27-20(18)24)28-21(29)14-6-7-26-19(8-14)22(2,3)12-25;7-5-1-4(2-9)3-10-6(5)8/h8-13H,1-7H3,(H,27,28);4-11H,1-3H3,(H,28,29);1,3H
InChIKeyRZUXFRLODBJVTG-UHFFFAOYSA-N
XLogP11.92
TPSA199.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.08
LogP ≤ 511.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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;2-(2-cyanopropan-2-yl)-N-[3-(2,5-dichloro-3-pyridinyl)-4-methylphenyl]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;2-(2-cyanopropan-2-yl)-N-[3-(2,5-dichloro-3-pyridinyl)-4-methylphenyl]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 160774908) is 5-bromo-6-chloropyridine-3-carbonitrile;2-(2-cyanopropan-2-yl)-N-[3-(2,5-dichloro-3-pyridinyl)-4-methylphenyl]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;2-(2-cyanopropan-2-yl)-N-[3-(2,5-dichloro-3-pyridinyl)-4-methylphenyl]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;2-(2-cyanopropan-2-yl)-N-[3-(2,5-dichloro-3-pyridinyl)-4-methylphenyl]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(Cl)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;2-(2-cyanopropan-2-yl)-N-[3-(2,5-dichloro-3-pyridinyl)-4-methylphenyl]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 RZUXFRLODBJVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BN3O3.C22H18Cl2N4O.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;1-13-4-5-16(10-17(13)18-9-15(23)11-27-20(18)24)28-21(29)14-6-7-26-19(8-14)22(2,3)12-25;7-5-1-4(2-9)3-10-6(5)8/h8-13H,1-7H3,(H,27,28);4-11H,1-3H3,(H,28,29);1,3H.
What are the key properties of 5-bromo-6-chloropyridine-3-carbonitrile;2-(2-cyanopropan-2-yl)-N-[3-(2,5-dichloro-3-pyridinyl)-4-methylphenyl]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;2-(2-cyanopropan-2-yl)-N-[3-(2,5-dichloro-3-pyridinyl)-4-methylphenyl]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 1048.08 g/mol, XLogP of 11.92, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloropyridine-3-carbonitrile;2-(2-cyanopropan-2-yl)-N-[3-(2,5-dichloro-3-pyridinyl)-4-methylphenyl]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 160774908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).