1-[3-amino-4-[(2-bromo-4-pyridinyl)amino]phenyl]ethanone;2-bromopyridin-4-amine;1-[4-[(2-bromo-4-pyridinyl)amino]-3-nitrophenyl]ethanone;1-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]ethanone;2-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone

C68H57Br5FN15O9 — CID 159419477

IUPAC1-[3-amino-4-[(2-bromo-4-pyridinyl)amino]phenyl]ethanone;2-bromopyridin-4-amine;1-[4-[(2-bromo-4-pyridinyl)amino]-3-nitrophenyl]ethanone;1-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]ethanone;2-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(F)c([N+](=O)[O-])c1.CC(=O)c1ccc(Nc2ccnc(Br)c2)c(N)c1.CC(=O)c1ccc(Nc2ccnc(Br)c2)c([N+](=O)[O-])c1.CC(=O)c1ccc2c(c1)ncn2-c1ccnc(Br)c1.CC(C)(O)c1ccc2c(c1)ncn2-c1ccnc(Br)c1.Nc1ccnc(Br)c1
InChIInChI=1S/C15H14BrN3O.C14H10BrN3O.C13H10BrN3O3.C13H12BrN3O.C8H6FNO3.C5H5BrN2/c1-15(2,20)10-3-4-13-12(7-10)18-9-19(13)11-5-6-17-14(16)8-11;1-9(19)10-2-3-13-12(6-10)17-8-18(13)11-4-5-16-14(15)7-11;1-8(18)9-2-3-11(12(6-9)17(19)20)16-10-4-5-15-13(14)7-10;1-8(18)9-2-3-12(11(15)6-9)17-10-4-5-16-13(14)7-10;1-5(11)6-2-3-7(9)8(4-6)10(12)13;6-5-3-4(7)1-2-8-5/h3-9,20H,1-2H3;2-8H,1H3;2-7H,1H3,(H,15,16);2-7H,15H2,1H3,(H,16,17);2-4H,1H3;1-3H,(H2,7,8)
InChIKeyLPOSGCKFQWEMLS-UHFFFAOYSA-N
MW1646.82 g/mol
LogP17.23
Rot. Bonds13

About 1-[3-amino-4-[(2-bromo-4-pyridinyl)amino]phenyl]ethanone;2-bromopyridin-4-amine;1-[4-[(2-bromo-4-pyridinyl)amino]-3-nitrophenyl]ethanone;1-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]ethanone;2-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone

1-[3-amino-4-[(2-bromo-4-pyridinyl)amino]phenyl]ethanone;2-bromopyridin-4-amine;1-[4-[(2-bromo-4-pyridinyl)amino]-3-nitrophenyl]ethanone;1-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]ethanone;2-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone (PubChem CID 159419477) has the molecular formula C68H57Br5FN15O9 and a molecular weight of 1646.82 g/mol. Its IUPAC name is 1-[3-amino-4-[(2-bromo-4-pyridinyl)amino]phenyl]ethanone;2-bromopyridin-4-amine;1-[4-[(2-bromo-4-pyridinyl)amino]-3-nitrophenyl]ethanone;1-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]ethanone;2-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[3-amino-4-[(2-bromo-4-pyridinyl)amino]phenyl]ethanone;2-bromopyridin-4-amine;1-[4-[(2-bromo-4-pyridinyl)amino]-3-nitrophenyl]ethanone;1-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]ethanone;2-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone
PubChem CID159419477
Molecular FormulaC68H57Br5FN15O9
Molecular Weight1646.82 g/mol
Exact Mass1641.04
IUPAC Name1-[3-amino-4-[(2-bromo-4-pyridinyl)amino]phenyl]ethanone;2-bromopyridin-4-amine;1-[4-[(2-bromo-4-pyridinyl)amino]-3-nitrophenyl]ethanone;1-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]ethanone;2-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(F)c([N+](=O)[O-])c1.CC(=O)c1ccc(Nc2ccnc(Br)c2)c(N)c1.CC(=O)c1ccc(Nc2ccnc(Br)c2)c([N+](=O)[O-])c1.CC(=O)c1ccc2c(c1)ncn2-c1ccnc(Br)c1.CC(C)(O)c1ccc2c(c1)ncn2-c1ccnc(Br)c1.Nc1ccnc(Br)c1
InChIInChI=1S/C15H14BrN3O.C14H10BrN3O.C13H10BrN3O3.C13H12BrN3O.C8H6FNO3.C5H5BrN2/c1-15(2,20)10-3-4-13-12(7-10)18-9-19(13)11-5-6-17-14(16)8-11;1-9(19)10-2-3-13-12(6-10)17-8-18(13)11-4-5-16-14(15)7-11;1-8(18)9-2-3-11(12(6-9)17(19)20)16-10-4-5-15-13(14)7-10;1-8(18)9-2-3-12(11(15)6-9)17-10-4-5-16-13(14)7-10;1-5(11)6-2-3-7(9)8(4-6)10(12)13;6-5-3-4(7)1-2-8-5/h3-9,20H,1-2H3;2-8H,1H3;2-7H,1H3,(H,15,16);2-7H,15H2,1H3,(H,16,17);2-4H,1H3;1-3H,(H2,7,8)
InChIKeyLPOSGCKFQWEMLS-UHFFFAOYSA-N
XLogP17.23
TPSA350.98 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001646.82
LogP ≤ 517.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-amino-4-[(2-bromo-4-pyridinyl)amino]phenyl]ethanone;2-bromopyridin-4-amine;1-[4-[(2-bromo-4-pyridinyl)amino]-3-nitrophenyl]ethanone;1-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]ethanone;2-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone 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

bis(4-amino-N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]benzamide);3-bromoimidazo[1,2-a]pyrazine;carbanide;1-[4-(imidazo[1,2-a]pyrazin-3-ylamino)phenyl]-2-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]ethanone;5-methyl-4-(trifluoromethyl)pyridin-2-amine;N-[5-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-nitrobenzamide;4-nitrobenzoic acid;palladium
CID 167636932
3-Bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-[1-(3-bromophenyl)benzimidazole-5-carbonyl]piperidine-4-carboxamide;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid
CID 157239490
4-Fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid
CID 160537051
1-[3-Amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone
CID 160729996

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-[(2-bromo-4-pyridinyl)amino]phenyl]ethanone;2-bromopyridin-4-amine;1-[4-[(2-bromo-4-pyridinyl)amino]-3-nitrophenyl]ethanone;1-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]ethanone;2-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone?
The IUPAC name of 1-[3-amino-4-[(2-bromo-4-pyridinyl)amino]phenyl]ethanone;2-bromopyridin-4-amine;1-[4-[(2-bromo-4-pyridinyl)amino]-3-nitrophenyl]ethanone;1-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]ethanone;2-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone (CID 159419477) is 1-[3-amino-4-[(2-bromo-4-pyridinyl)amino]phenyl]ethanone;2-bromopyridin-4-amine;1-[4-[(2-bromo-4-pyridinyl)amino]-3-nitrophenyl]ethanone;1-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]ethanone;2-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone.
What is the SMILES notation for 1-[3-amino-4-[(2-bromo-4-pyridinyl)amino]phenyl]ethanone;2-bromopyridin-4-amine;1-[4-[(2-bromo-4-pyridinyl)amino]-3-nitrophenyl]ethanone;1-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]ethanone;2-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone?
The canonical SMILES for 1-[3-amino-4-[(2-bromo-4-pyridinyl)amino]phenyl]ethanone;2-bromopyridin-4-amine;1-[4-[(2-bromo-4-pyridinyl)amino]-3-nitrophenyl]ethanone;1-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]ethanone;2-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone is CC(=O)c1ccc(F)c([N+](=O)[O-])c1.CC(=O)c1ccc(Nc2ccnc(Br)c2)c(N)c1.CC(=O)c1ccc(Nc2ccnc(Br)c2)c([N+](=O)[O-])c1.CC(=O)c1ccc2c(c1)ncn2-c1ccnc(Br)c1.CC(C)(O)c1ccc2c(c1)ncn2-c1ccnc(Br)c1.Nc1ccnc(Br)c1.
What is the InChIKey of 1-[3-amino-4-[(2-bromo-4-pyridinyl)amino]phenyl]ethanone;2-bromopyridin-4-amine;1-[4-[(2-bromo-4-pyridinyl)amino]-3-nitrophenyl]ethanone;1-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]ethanone;2-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone?
The InChIKey is LPOSGCKFQWEMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O.C14H10BrN3O.C13H10BrN3O3.C13H12BrN3O.C8H6FNO3.C5H5BrN2/c1-15(2,20)10-3-4-13-12(7-10)18-9-19(13)11-5-6-17-14(16)8-11;1-9(19)10-2-3-13-12(6-10)17-8-18(13)11-4-5-16-14(15)7-11;1-8(18)9-2-3-11(12(6-9)17(19)20)16-10-4-5-15-13(14)7-10;1-8(18)9-2-3-12(11(15)6-9)17-10-4-5-16-13(14)7-10;1-5(11)6-2-3-7(9)8(4-6)10(12)13;6-5-3-4(7)1-2-8-5/h3-9,20H,1-2H3;2-8H,1H3;2-7H,1H3,(H,15,16);2-7H,15H2,1H3,(H,16,17);2-4H,1H3;1-3H,(H2,7,8).
What are the key properties of 1-[3-amino-4-[(2-bromo-4-pyridinyl)amino]phenyl]ethanone;2-bromopyridin-4-amine;1-[4-[(2-bromo-4-pyridinyl)amino]-3-nitrophenyl]ethanone;1-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]ethanone;2-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone?
1-[3-amino-4-[(2-bromo-4-pyridinyl)amino]phenyl]ethanone;2-bromopyridin-4-amine;1-[4-[(2-bromo-4-pyridinyl)amino]-3-nitrophenyl]ethanone;1-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]ethanone;2-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone has a molecular weight of 1646.82 g/mol, XLogP of 17.23, 13 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-[(2-bromo-4-pyridinyl)amino]phenyl]ethanone;2-bromopyridin-4-amine;1-[4-[(2-bromo-4-pyridinyl)amino]-3-nitrophenyl]ethanone;1-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]ethanone;2-[1-(2-bromo-4-pyridinyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone is sourced from PubChem (CID 159419477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).