acetyl acetate;N-[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]acetamide;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid

C50H35BF2N9O6+ — CID 160853341

IUPACacetyl acetate;N-[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]acetamide;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid
SMILESCC(=O)Nc1ncc(-c2cc(-c3ccccc3F)nc3ncccc23)c2ccncc12.OB(O)c1ncc(-c2cc(-c3ccccc3F)nc3ncccc23)c2ccncc12.[CH2+]C(=O)OC(C)=O
InChIInChI=1S/C24H16FN5O.C22H14BFN4O2.C4H5O3/c1-14(31)29-24-20-12-26-10-8-15(20)19(13-28-24)18-11-22(17-5-2-3-7-21(17)25)30-23-16(18)6-4-9-27-23;24-19-6-2-1-4-15(19)20-10-16(14-5-3-8-26-22(14)28-20)17-12-27-21(23(29)30)18-11-25-9-7-13(17)18;1-3(5)7-4(2)6/h2-13H,1H3,(H,28,29,31);1-12,29-30H;1H2,2H3/q;;+1
InChIKeySJNXOBCAUIUGPL-UHFFFAOYSA-N
MW906.70 g/mol
LogP7.64
Rot. Bonds6

About acetyl acetate;N-[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]acetamide;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid

acetyl acetate;N-[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]acetamide;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid (PubChem CID 160853341) has the molecular formula C50H35BF2N9O6+ and a molecular weight of 906.70 g/mol. Its IUPAC name is acetyl acetate;N-[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]acetamide;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid.

Molecular Properties

Compound Nameacetyl acetate;N-[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]acetamide;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid
PubChem CID160853341
Molecular FormulaC50H35BF2N9O6+
Molecular Weight906.70 g/mol
Exact Mass906.28
IUPAC Nameacetyl acetate;N-[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]acetamide;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid
SMILESCC(=O)Nc1ncc(-c2cc(-c3ccccc3F)nc3ncccc23)c2ccncc12.OB(O)c1ncc(-c2cc(-c3ccccc3F)nc3ncccc23)c2ccncc12.[CH2+]C(=O)OC(C)=O
InChIInChI=1S/C24H16FN5O.C22H14BFN4O2.C4H5O3/c1-14(31)29-24-20-12-26-10-8-15(20)19(13-28-24)18-11-22(17-5-2-3-7-21(17)25)30-23-16(18)6-4-9-27-23;24-19-6-2-1-4-15(19)20-10-16(14-5-3-8-26-22(14)28-20)17-12-27-21(23(29)30)18-11-25-9-7-13(17)18;1-3(5)7-4(2)6/h2-13H,1H3,(H,28,29,31);1-12,29-30H;1H2,2H3/q;;+1
InChIKeySJNXOBCAUIUGPL-UHFFFAOYSA-N
XLogP7.64
TPSA216.05 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.70
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-{4-[2,4-bis-((S)-3-methyl-morpholin-4-yl)-pyrido[2,3-d]pyrimidin-7-yl]-pyridin-2-yl}-acetamide
CID 57441917
N-[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-pyridinyl]acetamide
CID 57442013
3-[8-[bis[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]-3-oxopropyl]amino]octyl-[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]-3-oxopropyl]amino]-N-(7-methyl-1,8-naphthyridin-2-yl)propanamide
CID 171355787
N-[6-[[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]acetamide
CID 53371807
N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]acetamide
CID 53371927
N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3,3-dimethylbutanamide
CID 53372326
3-amino-N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3-methylbutanamide
CID 53372327
N-[6-[[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperidine-4-carboxamide
CID 53372596
N-[6-[[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3,3-dimethylbutanamide
CID 53372714
N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperidine-4-carboxamide
CID 53372715
N-{5-[2-(2-fluoro-phenyl)-[1,8]naphthyridin-4-yl]-[2,6]naphthyridin-1-yl}-acetamide
CID 56592379
N-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,6-naphthyridin-1-yl]-2-methoxyacetamide
CID 56592464

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;N-[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]acetamide;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid?
The IUPAC name of acetyl acetate;N-[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]acetamide;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid (CID 160853341) is acetyl acetate;N-[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]acetamide;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid.
What is the SMILES notation for acetyl acetate;N-[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]acetamide;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid?
The canonical SMILES for acetyl acetate;N-[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]acetamide;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid is CC(=O)Nc1ncc(-c2cc(-c3ccccc3F)nc3ncccc23)c2ccncc12.OB(O)c1ncc(-c2cc(-c3ccccc3F)nc3ncccc23)c2ccncc12.[CH2+]C(=O)OC(C)=O.
What is the InChIKey of acetyl acetate;N-[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]acetamide;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid?
The InChIKey is SJNXOBCAUIUGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN5O.C22H14BFN4O2.C4H5O3/c1-14(31)29-24-20-12-26-10-8-15(20)19(13-28-24)18-11-22(17-5-2-3-7-21(17)25)30-23-16(18)6-4-9-27-23;24-19-6-2-1-4-15(19)20-10-16(14-5-3-8-26-22(14)28-20)17-12-27-21(23(29)30)18-11-25-9-7-13(17)18;1-3(5)7-4(2)6/h2-13H,1H3,(H,28,29,31);1-12,29-30H;1H2,2H3/q;;+1.
What are the key properties of acetyl acetate;N-[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]acetamide;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid?
acetyl acetate;N-[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]acetamide;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid has a molecular weight of 906.70 g/mol, XLogP of 7.64, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;N-[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]acetamide;[4-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]boronic acid is sourced from PubChem (CID 160853341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).