N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-fluoro-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;(2-fluoro-4-pyridinyl)boronic acid

C48H50BF2IN10O6 — CID 157208587

IUPACN-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-fluoro-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;(2-fluoro-4-pyridinyl)boronic acid
SMILESCC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(F)c4)cc3)nc2)CC1.CC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(I)cc3)nc2)CC1.OB(O)c1ccnc(F)c1
InChIInChI=1S/C24H24FN5O2.C19H21IN4O2.C5H5BFNO2/c1-17(31)29-10-12-30(13-11-29)21-6-7-23(27-16-21)28-24(32)14-18-2-4-19(5-3-18)20-8-9-26-22(25)15-20;1-14(25)23-8-10-24(11-9-23)17-6-7-18(21-13-17)22-19(26)12-15-2-4-16(20)5-3-15;7-5-3-4(6(9)10)1-2-8-5/h2-9,15-16H,10-14H2,1H3,(H,27,28,32);2-7,13H,8-12H2,1H3,(H,21,22,26);1-3,9-10H
InChIKeyARQBTWCVMPXPCY-UHFFFAOYSA-N
MW1038.70 g/mol
LogP4.57
Rot. Bonds10

About N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-fluoro-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;(2-fluoro-4-pyridinyl)boronic acid

N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-fluoro-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;(2-fluoro-4-pyridinyl)boronic acid (PubChem CID 157208587) has the molecular formula C48H50BF2IN10O6 and a molecular weight of 1038.70 g/mol. Its IUPAC name is N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-fluoro-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;(2-fluoro-4-pyridinyl)boronic acid.

Molecular Properties

Compound NameN-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-fluoro-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;(2-fluoro-4-pyridinyl)boronic acid
PubChem CID157208587
Molecular FormulaC48H50BF2IN10O6
Molecular Weight1038.70 g/mol
Exact Mass1038.30
IUPAC NameN-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-fluoro-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;(2-fluoro-4-pyridinyl)boronic acid
SMILESCC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(F)c4)cc3)nc2)CC1.CC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(I)cc3)nc2)CC1.OB(O)c1ccnc(F)c1
InChIInChI=1S/C24H24FN5O2.C19H21IN4O2.C5H5BFNO2/c1-17(31)29-10-12-30(13-11-29)21-6-7-23(27-16-21)28-24(32)14-18-2-4-19(5-3-18)20-8-9-26-22(25)15-20;1-14(25)23-8-10-24(11-9-23)17-6-7-18(21-13-17)22-19(26)12-15-2-4-16(20)5-3-15;7-5-3-4(6(9)10)1-2-8-5/h2-9,15-16H,10-14H2,1H3,(H,27,28,32);2-7,13H,8-12H2,1H3,(H,21,22,26);1-3,9-10H
InChIKeyARQBTWCVMPXPCY-UHFFFAOYSA-N
XLogP4.57
TPSA197.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.70
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-fluoro-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;(2-fluoro-4-pyridinyl)boronic acid with MolForge

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Related Compounds

Gnf6231
CID 46927297
N-(5-(4-Acetylpiperazin-1-yl)pyridin-2-yl)-2-(2',3-dimethyl-[2,4'-bipyridin]-5-yl)acetamide
CID 46927217
2'-Fluoro-3-methyl-N-[5-(2-pyrazinyl)-2-pyridinyl][2,4'-bipyridine]-5-acetamide
CID 46927364
N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(2-fluoro-5-methyl-4-(2-methylpyridin-4-yl)phenyl)acetamide
CID 46871751
US10251893, Cpd 189
CID 46927295
US10251893, Cpd 190
CID 46927296
N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(4-(2-fluoropyridin-4-yl)phenyl)acetamide
CID 58447697
N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(4-(2-methylpyridin-4-yl)-3-(trifluoromethyl)phenyl)acetamide
CID 58447713
N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(3-fluoro-4-(2-methylpyridin-4-yl)phenyl)acetamide
CID 58447773
2-(3-fluoro-4-(2-fluoropyridin-4-yl)phenyl)-N-(5-(pyrazin-2-yl)pyridin-2-yl)acetamide
CID 58447783
N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(3-cyano-4-(2-fluoropyridin-4-yl)phenyl)acetamide
CID 58447806
N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(3-fluoro-4-(2-fluoropyridin-4-yl)phenyl)acetamide
CID 58447812

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-fluoro-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;(2-fluoro-4-pyridinyl)boronic acid?
The IUPAC name of N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-fluoro-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;(2-fluoro-4-pyridinyl)boronic acid (CID 157208587) is N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-fluoro-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;(2-fluoro-4-pyridinyl)boronic acid.
What is the SMILES notation for N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-fluoro-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;(2-fluoro-4-pyridinyl)boronic acid?
The canonical SMILES for N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-fluoro-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;(2-fluoro-4-pyridinyl)boronic acid is CC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(F)c4)cc3)nc2)CC1.CC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(I)cc3)nc2)CC1.OB(O)c1ccnc(F)c1.
What is the InChIKey of N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-fluoro-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;(2-fluoro-4-pyridinyl)boronic acid?
The InChIKey is ARQBTWCVMPXPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2.C19H21IN4O2.C5H5BFNO2/c1-17(31)29-10-12-30(13-11-29)21-6-7-23(27-16-21)28-24(32)14-18-2-4-19(5-3-18)20-8-9-26-22(25)15-20;1-14(25)23-8-10-24(11-9-23)17-6-7-18(21-13-17)22-19(26)12-15-2-4-16(20)5-3-15;7-5-3-4(6(9)10)1-2-8-5/h2-9,15-16H,10-14H2,1H3,(H,27,28,32);2-7,13H,8-12H2,1H3,(H,21,22,26);1-3,9-10H.
What are the key properties of N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-fluoro-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;(2-fluoro-4-pyridinyl)boronic acid?
N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-fluoro-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;(2-fluoro-4-pyridinyl)boronic acid has a molecular weight of 1038.70 g/mol, XLogP of 4.57, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-fluoro-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;(2-fluoro-4-pyridinyl)boronic acid is sourced from PubChem (CID 157208587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).