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

C50H46BBrCl2N12O4 — CID 159215865

IUPAC5-bromo-2-chloropyridine-3-carbonitrile;N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(Cl)c(C#N)c1.Cc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1B1OC(C)(C)C(C)(C)O1.N#Cc1cc(Br)cnc1Cl
InChIInChI=1S/C22H27BN4O3.C22H17ClN6O.C6H2BrClN2/c1-14-17(23-29-21(4,5)22(6,7)30-23)11-16(12-26-14)27-19(28)15-8-9-25-18(10-15)20(2,3)13-24;1-13-18(16-6-15(9-24)20(23)28-10-16)8-17(11-27-13)29-21(30)14-4-5-26-19(7-14)22(2,3)12-25;7-5-1-4(2-9)6(8)10-3-5/h8-12H,1-7H3,(H,27,28);4-8,10-11H,1-3H3,(H,29,30);1,3H
InChIKeyKRBBXDYDLPWLBK-UHFFFAOYSA-N
MW1040.62 g/mol
LogP9.93
Rot. Bonds8

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

5-bromo-2-chloropyridine-3-carbonitrile;N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 159215865) has the molecular formula C50H46BBrCl2N12O4 and a molecular weight of 1040.62 g/mol. Its IUPAC name is 5-bromo-2-chloropyridine-3-carbonitrile;N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-2-chloropyridine-3-carbonitrile;N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide
PubChem CID159215865
Molecular FormulaC50H46BBrCl2N12O4
Molecular Weight1040.62 g/mol
Exact Mass1038.24
IUPAC Name5-bromo-2-chloropyridine-3-carbonitrile;N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(Cl)c(C#N)c1.Cc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1B1OC(C)(C)C(C)(C)O1.N#Cc1cc(Br)cnc1Cl
InChIInChI=1S/C22H27BN4O3.C22H17ClN6O.C6H2BrClN2/c1-14-17(23-29-21(4,5)22(6,7)30-23)11-16(12-26-14)27-19(28)15-8-9-25-18(10-15)20(2,3)13-24;1-13-18(16-6-15(9-24)20(23)28-10-16)8-17(11-27-13)29-21(30)14-4-5-26-19(7-14)22(2,3)12-25;7-5-1-4(2-9)6(8)10-3-5/h8-12H,1-7H3,(H,27,28);4-8,10-11H,1-3H3,(H,29,30);1,3H
InChIKeyKRBBXDYDLPWLBK-UHFFFAOYSA-N
XLogP9.93
TPSA249.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.62
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-2-chloropyridine-3-carbonitrile;N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 5-bromo-2-chloropyridine-3-carbonitrile;N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide (CID 159215865) is 5-bromo-2-chloropyridine-3-carbonitrile;N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 5-bromo-2-chloropyridine-3-carbonitrile;N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 5-bromo-2-chloropyridine-3-carbonitrile;N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(Cl)c(C#N)c1.Cc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1B1OC(C)(C)C(C)(C)O1.N#Cc1cc(Br)cnc1Cl.
What is the InChIKey of 5-bromo-2-chloropyridine-3-carbonitrile;N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is KRBBXDYDLPWLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BN4O3.C22H17ClN6O.C6H2BrClN2/c1-14-17(23-29-21(4,5)22(6,7)30-23)11-16(12-26-14)27-19(28)15-8-9-25-18(10-15)20(2,3)13-24;1-13-18(16-6-15(9-24)20(23)28-10-16)8-17(11-27-13)29-21(30)14-4-5-26-19(7-14)22(2,3)12-25;7-5-1-4(2-9)6(8)10-3-5/h8-12H,1-7H3,(H,27,28);4-8,10-11H,1-3H3,(H,29,30);1,3H.
What are the key properties of 5-bromo-2-chloropyridine-3-carbonitrile;N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide?
5-bromo-2-chloropyridine-3-carbonitrile;N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 1040.62 g/mol, XLogP of 9.93, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloropyridine-3-carbonitrile;N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 159215865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).