3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(3-chloro-2-pyridinyl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid

C101H83BBr2Cl3F9N10O13 — CID 158529672

IUPAC3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(3-chloro-2-pyridinyl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid
SMILESC/C=C(\C(C)=O)C(=O)c1ncccc1Cl.CC(=O)/C=C/N(C)C.CC(=O)c1cn(Cc2ccccc2-c2ccc(C(F)(F)F)cc2)c2cccnc2c1=O.CC(=O)c1cn(Cc2ccccc2Br)c2cccnc2c1=O.NCc1ccccc1Br.O=C(Cl)c1ncccc1Cl.O=C(O)c1cn(Cc2ccccc2-c2ccc(C(F)(F)F)cc2)c2cccnc2c1=O.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H17F3N2O2.C23H15F3N2O3.C17H13BrN2O2.C11H10ClNO2.C7H6BF3O2.C7H8BrN.C6H3Cl2NO.C6H11NO/c1-15(30)20-14-29(21-7-4-12-28-22(21)23(20)31)13-17-5-2-3-6-19(17)16-8-10-18(11-9-16)24(25,26)27;24-23(25,26)16-9-7-14(8-10-16)17-5-2-1-4-15(17)12-28-13-18(22(30)31)21(29)20-19(28)6-3-11-27-20;1-11(21)13-10-20(9-12-5-2-3-6-14(12)18)15-7-4-8-19-16(15)17(13)22;1-3-8(7(2)14)11(15)10-9(12)5-4-6-13-10;9-7(10,11)5-1-3-6(4-2-5)8(12)13;8-7-4-2-1-3-6(7)5-9;7-4-2-1-3-9-5(4)6(8)10;1-6(8)4-5-7(2)3/h2-12,14H,13H2,1H3;1-11,13H,12H2,(H,30,31);2-8,10H,9H2,1H3;3-6H,1-2H3;1-4,12-13H;1-4H,5,9H2;1-3H;4-5H,1-3H3/b;;;8-3+;;;;5-4+
InChIKeyHNFBWTOMFIHNGK-VOAPJXSSSA-N
MW2092.79 g/mol
LogP21.08
Rot. Bonds19

About 3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(3-chloro-2-pyridinyl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid

3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(3-chloro-2-pyridinyl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 158529672) has the molecular formula C101H83BBr2Cl3F9N10O13 and a molecular weight of 2092.79 g/mol. Its IUPAC name is 3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(3-chloro-2-pyridinyl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(3-chloro-2-pyridinyl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid
PubChem CID158529672
Molecular FormulaC101H83BBr2Cl3F9N10O13
Molecular Weight2092.79 g/mol
Exact Mass2088.35
IUPAC Name3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(3-chloro-2-pyridinyl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid
SMILESC/C=C(\C(C)=O)C(=O)c1ncccc1Cl.CC(=O)/C=C/N(C)C.CC(=O)c1cn(Cc2ccccc2-c2ccc(C(F)(F)F)cc2)c2cccnc2c1=O.CC(=O)c1cn(Cc2ccccc2Br)c2cccnc2c1=O.NCc1ccccc1Br.O=C(Cl)c1ncccc1Cl.O=C(O)c1cn(Cc2ccccc2-c2ccc(C(F)(F)F)cc2)c2cccnc2c1=O.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H17F3N2O2.C23H15F3N2O3.C17H13BrN2O2.C11H10ClNO2.C7H6BF3O2.C7H8BrN.C6H3Cl2NO.C6H11NO/c1-15(30)20-14-29(21-7-4-12-28-22(21)23(20)31)13-17-5-2-3-6-19(17)16-8-10-18(11-9-16)24(25,26)27;24-23(25,26)16-9-7-14(8-10-16)17-5-2-1-4-15(17)12-28-13-18(22(30)31)21(29)20-19(28)6-3-11-27-20;1-11(21)13-10-20(9-12-5-2-3-6-14(12)18)15-7-4-8-19-16(15)17(13)22;1-3-8(7(2)14)11(15)10-9(12)5-4-6-13-10;9-7(10,11)5-1-3-6(4-2-5)8(12)13;8-7-4-2-1-3-6(7)5-9;7-4-2-1-3-9-5(4)6(8)10;1-6(8)4-5-7(2)3/h2-12,14H,13H2,1H3;1-11,13H,12H2,(H,30,31);2-8,10H,9H2,1H3;3-6H,1-2H3;1-4,12-13H;1-4H,5,9H2;1-3H;4-5H,1-3H3/b;;;8-3+;;;;5-4+
InChIKeyHNFBWTOMFIHNGK-VOAPJXSSSA-N
XLogP21.08
TPSA339.89 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002092.79
LogP ≤ 521.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(3-chloro-2-pyridinyl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(5-chloro-2H-pyridin-2-ylium-6-yl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid
CID 157527144
3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine
CID 158170663
3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(5-fluoro-2H-pyridin-2-ylium-6-yl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine
CID 161091606

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(3-chloro-2-pyridinyl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(3-chloro-2-pyridinyl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid (CID 158529672) is 3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(3-chloro-2-pyridinyl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(3-chloro-2-pyridinyl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(3-chloro-2-pyridinyl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid is C/C=C(\C(C)=O)C(=O)c1ncccc1Cl.CC(=O)/C=C/N(C)C.CC(=O)c1cn(Cc2ccccc2-c2ccc(C(F)(F)F)cc2)c2cccnc2c1=O.CC(=O)c1cn(Cc2ccccc2Br)c2cccnc2c1=O.NCc1ccccc1Br.O=C(Cl)c1ncccc1Cl.O=C(O)c1cn(Cc2ccccc2-c2ccc(C(F)(F)F)cc2)c2cccnc2c1=O.OB(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(3-chloro-2-pyridinyl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is HNFBWTOMFIHNGK-VOAPJXSSSA-N. The full InChI is InChI=1S/C24H17F3N2O2.C23H15F3N2O3.C17H13BrN2O2.C11H10ClNO2.C7H6BF3O2.C7H8BrN.C6H3Cl2NO.C6H11NO/c1-15(30)20-14-29(21-7-4-12-28-22(21)23(20)31)13-17-5-2-3-6-19(17)16-8-10-18(11-9-16)24(25,26)27;24-23(25,26)16-9-7-14(8-10-16)17-5-2-1-4-15(17)12-28-13-18(22(30)31)21(29)20-19(28)6-3-11-27-20;1-11(21)13-10-20(9-12-5-2-3-6-14(12)18)15-7-4-8-19-16(15)17(13)22;1-3-8(7(2)14)11(15)10-9(12)5-4-6-13-10;9-7(10,11)5-1-3-6(4-2-5)8(12)13;8-7-4-2-1-3-6(7)5-9;7-4-2-1-3-9-5(4)6(8)10;1-6(8)4-5-7(2)3/h2-12,14H,13H2,1H3;1-11,13H,12H2,(H,30,31);2-8,10H,9H2,1H3;3-6H,1-2H3;1-4,12-13H;1-4H,5,9H2;1-3H;4-5H,1-3H3/b;;;8-3+;;;;5-4+.
What are the key properties of 3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(3-chloro-2-pyridinyl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid?
3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(3-chloro-2-pyridinyl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 2092.79 g/mol, XLogP of 21.08, 19 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(3-chloro-2-pyridinyl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 158529672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).