4-boronobenzenesulfinate;3-bromo-N-(5-cyano-2-pyridinyl)-N-ethylpyrazolo[1,5-a]pyridine-5-carboxamide;N-(5-cyano-2-pyridinyl)-N-ethyl-3-[4-(methylsulfamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide;methane

C46H42BBrN11O8S2- — CID 161462799

IUPAC4-boronobenzenesulfinate;3-bromo-N-(5-cyano-2-pyridinyl)-N-ethylpyrazolo[1,5-a]pyridine-5-carboxamide;N-(5-cyano-2-pyridinyl)-N-ethyl-3-[4-(methylsulfamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide;methane
SMILESC.CCN(C(=O)c1ccn2ncc(-c3ccc(S(=O)(=O)NC)cc3)c2c1)c1ccc(C#N)cn1.CCN(C(=O)c1ccn2ncc(Br)c2c1)c1ccc(C#N)cn1.O=S([O-])c1ccc(B(O)O)cc1
InChIInChI=1S/C23H20N6O3S.C16H12BrN5O.C6H7BO4S.CH4/c1-3-28(22-9-4-16(13-24)14-26-22)23(30)18-10-11-29-21(12-18)20(15-27-29)17-5-7-19(8-6-17)33(31,32)25-2;1-2-21(15-4-3-11(8-18)9-19-15)16(23)12-5-6-22-14(7-12)13(17)10-20-22;8-7(9)5-1-3-6(4-2-5)12(10)11;/h4-12,14-15,25H,3H2,1-2H3;3-7,9-10H,2H2,1H3;1-4,8-9H,(H,10,11);1H4/p-1
InChIKeyPKIKOQZEIUFSHM-UHFFFAOYSA-M
MW1031.76 g/mol
LogP5.11
Rot. Bonds11

About 4-boronobenzenesulfinate;3-bromo-N-(5-cyano-2-pyridinyl)-N-ethylpyrazolo[1,5-a]pyridine-5-carboxamide;N-(5-cyano-2-pyridinyl)-N-ethyl-3-[4-(methylsulfamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide;methane

4-boronobenzenesulfinate;3-bromo-N-(5-cyano-2-pyridinyl)-N-ethylpyrazolo[1,5-a]pyridine-5-carboxamide;N-(5-cyano-2-pyridinyl)-N-ethyl-3-[4-(methylsulfamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide;methane (PubChem CID 161462799) has the molecular formula C46H42BBrN11O8S2- and a molecular weight of 1031.76 g/mol. Its IUPAC name is 4-boronobenzenesulfinate;3-bromo-N-(5-cyano-2-pyridinyl)-N-ethylpyrazolo[1,5-a]pyridine-5-carboxamide;N-(5-cyano-2-pyridinyl)-N-ethyl-3-[4-(methylsulfamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide;methane.

Molecular Properties

Compound Name4-boronobenzenesulfinate;3-bromo-N-(5-cyano-2-pyridinyl)-N-ethylpyrazolo[1,5-a]pyridine-5-carboxamide;N-(5-cyano-2-pyridinyl)-N-ethyl-3-[4-(methylsulfamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide;methane
PubChem CID161462799
Molecular FormulaC46H42BBrN11O8S2-
Molecular Weight1031.76 g/mol
Exact Mass1030.19
IUPAC Name4-boronobenzenesulfinate;3-bromo-N-(5-cyano-2-pyridinyl)-N-ethylpyrazolo[1,5-a]pyridine-5-carboxamide;N-(5-cyano-2-pyridinyl)-N-ethyl-3-[4-(methylsulfamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide;methane
SMILESC.CCN(C(=O)c1ccn2ncc(-c3ccc(S(=O)(=O)NC)cc3)c2c1)c1ccc(C#N)cn1.CCN(C(=O)c1ccn2ncc(Br)c2c1)c1ccc(C#N)cn1.O=S([O-])c1ccc(B(O)O)cc1
InChIInChI=1S/C23H20N6O3S.C16H12BrN5O.C6H7BO4S.CH4/c1-3-28(22-9-4-16(13-24)14-26-22)23(30)18-10-11-29-21(12-18)20(15-27-29)17-5-7-19(8-6-17)33(31,32)25-2;1-2-21(15-4-3-11(8-18)9-19-15)16(23)12-5-6-22-14(7-12)13(17)10-20-22;8-7(9)5-1-3-6(4-2-5)12(10)11;/h4-12,14-15,25H,3H2,1-2H3;3-7,9-10H,2H2,1H3;1-4,8-9H,(H,10,11);1H4/p-1
InChIKeyPKIKOQZEIUFSHM-UHFFFAOYSA-M
XLogP5.11
TPSA275.34 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.76
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-boronobenzenesulfinate;3-bromo-N-(5-cyano-2-pyridinyl)-N-ethylpyrazolo[1,5-a]pyridine-5-carboxamide;N-(5-cyano-2-pyridinyl)-N-ethyl-3-[4-(methylsulfamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide;methane?
The IUPAC name of 4-boronobenzenesulfinate;3-bromo-N-(5-cyano-2-pyridinyl)-N-ethylpyrazolo[1,5-a]pyridine-5-carboxamide;N-(5-cyano-2-pyridinyl)-N-ethyl-3-[4-(methylsulfamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide;methane (CID 161462799) is 4-boronobenzenesulfinate;3-bromo-N-(5-cyano-2-pyridinyl)-N-ethylpyrazolo[1,5-a]pyridine-5-carboxamide;N-(5-cyano-2-pyridinyl)-N-ethyl-3-[4-(methylsulfamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide;methane.
What is the SMILES notation for 4-boronobenzenesulfinate;3-bromo-N-(5-cyano-2-pyridinyl)-N-ethylpyrazolo[1,5-a]pyridine-5-carboxamide;N-(5-cyano-2-pyridinyl)-N-ethyl-3-[4-(methylsulfamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide;methane?
The canonical SMILES for 4-boronobenzenesulfinate;3-bromo-N-(5-cyano-2-pyridinyl)-N-ethylpyrazolo[1,5-a]pyridine-5-carboxamide;N-(5-cyano-2-pyridinyl)-N-ethyl-3-[4-(methylsulfamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide;methane is C.CCN(C(=O)c1ccn2ncc(-c3ccc(S(=O)(=O)NC)cc3)c2c1)c1ccc(C#N)cn1.CCN(C(=O)c1ccn2ncc(Br)c2c1)c1ccc(C#N)cn1.O=S([O-])c1ccc(B(O)O)cc1.
What is the InChIKey of 4-boronobenzenesulfinate;3-bromo-N-(5-cyano-2-pyridinyl)-N-ethylpyrazolo[1,5-a]pyridine-5-carboxamide;N-(5-cyano-2-pyridinyl)-N-ethyl-3-[4-(methylsulfamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide;methane?
The InChIKey is PKIKOQZEIUFSHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20N6O3S.C16H12BrN5O.C6H7BO4S.CH4/c1-3-28(22-9-4-16(13-24)14-26-22)23(30)18-10-11-29-21(12-18)20(15-27-29)17-5-7-19(8-6-17)33(31,32)25-2;1-2-21(15-4-3-11(8-18)9-19-15)16(23)12-5-6-22-14(7-12)13(17)10-20-22;8-7(9)5-1-3-6(4-2-5)12(10)11;/h4-12,14-15,25H,3H2,1-2H3;3-7,9-10H,2H2,1H3;1-4,8-9H,(H,10,11);1H4/p-1.
What are the key properties of 4-boronobenzenesulfinate;3-bromo-N-(5-cyano-2-pyridinyl)-N-ethylpyrazolo[1,5-a]pyridine-5-carboxamide;N-(5-cyano-2-pyridinyl)-N-ethyl-3-[4-(methylsulfamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide;methane?
4-boronobenzenesulfinate;3-bromo-N-(5-cyano-2-pyridinyl)-N-ethylpyrazolo[1,5-a]pyridine-5-carboxamide;N-(5-cyano-2-pyridinyl)-N-ethyl-3-[4-(methylsulfamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide;methane has a molecular weight of 1031.76 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-boronobenzenesulfinate;3-bromo-N-(5-cyano-2-pyridinyl)-N-ethylpyrazolo[1,5-a]pyridine-5-carboxamide;N-(5-cyano-2-pyridinyl)-N-ethyl-3-[4-(methylsulfamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide;methane is sourced from PubChem (CID 161462799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).