2-chloropyridine-3-carboxamide;[4-(4-fluorophenoxy)phenyl]boronic acid;2-[4-(4-fluorophenoxy)phenyl]pyridine-3-carboxamide;methane

C38H36BClF2N4O6 — CID 157166699

IUPAC2-chloropyridine-3-carboxamide;[4-(4-fluorophenoxy)phenyl]boronic acid;2-[4-(4-fluorophenoxy)phenyl]pyridine-3-carboxamide;methane
SMILESC.C.NC(=O)c1cccnc1-c1ccc(Oc2ccc(F)cc2)cc1.NC(=O)c1cccnc1Cl.OB(O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C18H13FN2O2.C12H10BFO3.C6H5ClN2O.2CH4/c19-13-5-9-15(10-6-13)23-14-7-3-12(4-8-14)17-16(18(20)22)2-1-11-21-17;14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16;7-5-4(6(8)10)2-1-3-9-5;;/h1-11H,(H2,20,22);1-8,15-16H;1-3H,(H2,8,10);2*1H4
InChIKeyAMZNQNVEMZOFTF-UHFFFAOYSA-N
MW728.99 g/mol
LogP7.18
Rot. Bonds8

About 2-chloropyridine-3-carboxamide;[4-(4-fluorophenoxy)phenyl]boronic acid;2-[4-(4-fluorophenoxy)phenyl]pyridine-3-carboxamide;methane

2-chloropyridine-3-carboxamide;[4-(4-fluorophenoxy)phenyl]boronic acid;2-[4-(4-fluorophenoxy)phenyl]pyridine-3-carboxamide;methane (PubChem CID 157166699) has the molecular formula C38H36BClF2N4O6 and a molecular weight of 728.99 g/mol. Its IUPAC name is 2-chloropyridine-3-carboxamide;[4-(4-fluorophenoxy)phenyl]boronic acid;2-[4-(4-fluorophenoxy)phenyl]pyridine-3-carboxamide;methane.

Molecular Properties

Compound Name2-chloropyridine-3-carboxamide;[4-(4-fluorophenoxy)phenyl]boronic acid;2-[4-(4-fluorophenoxy)phenyl]pyridine-3-carboxamide;methane
PubChem CID157166699
Molecular FormulaC38H36BClF2N4O6
Molecular Weight728.99 g/mol
Exact Mass728.24
IUPAC Name2-chloropyridine-3-carboxamide;[4-(4-fluorophenoxy)phenyl]boronic acid;2-[4-(4-fluorophenoxy)phenyl]pyridine-3-carboxamide;methane
SMILESC.C.NC(=O)c1cccnc1-c1ccc(Oc2ccc(F)cc2)cc1.NC(=O)c1cccnc1Cl.OB(O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C18H13FN2O2.C12H10BFO3.C6H5ClN2O.2CH4/c19-13-5-9-15(10-6-13)23-14-7-3-12(4-8-14)17-16(18(20)22)2-1-11-21-17;14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16;7-5-4(6(8)10)2-1-3-9-5;;/h1-11H,(H2,20,22);1-8,15-16H;1-3H,(H2,8,10);2*1H4
InChIKeyAMZNQNVEMZOFTF-UHFFFAOYSA-N
XLogP7.18
TPSA170.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.99
LogP ≤ 57.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)pyridine-3-carboxamide
CID 140983292
2-chloro-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyridine-3-carboxamide
CID 26999108
2-(4-chlorophenoxy)pyridine-3-carboxamide
CID 2774902
2-(4-fluorophenoxy)pyridine-3-carboxylic acid
CID 605123
4-boronobenzoic acid;4-(3-chloro-2-pyridinyl)benzoic acid;2,3-dichloropyridine;palladium;tetrakis(triphenylphosphane)
CID 161119693
2-chloro-4-[3-(4-fluorophenoxy)phenoxy]benzamide
CID 141362722
2-pyrimidin-2-ylpyridine-3-carboxamide
CID 154307272
2-(4-chlorophenyl)pyridine-3-carbothioamide
CID 57370610
[3-(2-chloro-3-pyridinyl)-3-oxopropyl] 4-fluorobenzoate
CID 174989866
2-chloro-N-[2-(4-fluorophenyl)phenyl]pyridine-3-carboxamide
CID 15390136
2-(4-fluorophenyl)pyridin-3-ol
CID 22724568
4-(4-fluorophenoxy)benzamide
CID 22142233

Frequently Asked Questions

What is the IUPAC name of 2-chloropyridine-3-carboxamide;[4-(4-fluorophenoxy)phenyl]boronic acid;2-[4-(4-fluorophenoxy)phenyl]pyridine-3-carboxamide;methane?
The IUPAC name of 2-chloropyridine-3-carboxamide;[4-(4-fluorophenoxy)phenyl]boronic acid;2-[4-(4-fluorophenoxy)phenyl]pyridine-3-carboxamide;methane (CID 157166699) is 2-chloropyridine-3-carboxamide;[4-(4-fluorophenoxy)phenyl]boronic acid;2-[4-(4-fluorophenoxy)phenyl]pyridine-3-carboxamide;methane.
What is the SMILES notation for 2-chloropyridine-3-carboxamide;[4-(4-fluorophenoxy)phenyl]boronic acid;2-[4-(4-fluorophenoxy)phenyl]pyridine-3-carboxamide;methane?
The canonical SMILES for 2-chloropyridine-3-carboxamide;[4-(4-fluorophenoxy)phenyl]boronic acid;2-[4-(4-fluorophenoxy)phenyl]pyridine-3-carboxamide;methane is C.C.NC(=O)c1cccnc1-c1ccc(Oc2ccc(F)cc2)cc1.NC(=O)c1cccnc1Cl.OB(O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 2-chloropyridine-3-carboxamide;[4-(4-fluorophenoxy)phenyl]boronic acid;2-[4-(4-fluorophenoxy)phenyl]pyridine-3-carboxamide;methane?
The InChIKey is AMZNQNVEMZOFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O2.C12H10BFO3.C6H5ClN2O.2CH4/c19-13-5-9-15(10-6-13)23-14-7-3-12(4-8-14)17-16(18(20)22)2-1-11-21-17;14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16;7-5-4(6(8)10)2-1-3-9-5;;/h1-11H,(H2,20,22);1-8,15-16H;1-3H,(H2,8,10);2*1H4.
What are the key properties of 2-chloropyridine-3-carboxamide;[4-(4-fluorophenoxy)phenyl]boronic acid;2-[4-(4-fluorophenoxy)phenyl]pyridine-3-carboxamide;methane?
2-chloropyridine-3-carboxamide;[4-(4-fluorophenoxy)phenyl]boronic acid;2-[4-(4-fluorophenoxy)phenyl]pyridine-3-carboxamide;methane has a molecular weight of 728.99 g/mol, XLogP of 7.18, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyridine-3-carboxamide;[4-(4-fluorophenoxy)phenyl]boronic acid;2-[4-(4-fluorophenoxy)phenyl]pyridine-3-carboxamide;methane is sourced from PubChem (CID 157166699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).