4-(4-bromo-2-pyridinyl)benzoic acid;4-(4-bromo-2-pyridinyl)-N-(oxan-4-yl)benzamide;methyl 4-(4-bromo-2-pyridinyl)benzoate;1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone;[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]boronic acid

C91H86BBr3N10O12 — CID 157371512

IUPAC4-(4-bromo-2-pyridinyl)benzoic acid;4-(4-bromo-2-pyridinyl)-N-(oxan-4-yl)benzamide;methyl 4-(4-bromo-2-pyridinyl)benzoate;1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone;[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]boronic acid
SMILESCOC(=O)c1ccc(-c2cc(Br)ccn2)cc1.Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)CC5CCOCC5)cc4)c2)C2CCC3C2)n1.O=C(NC1CCOCC1)c1ccc(-c2cc(B(O)O)ccn2)cc1.O=C(NC1CCOCC1)c1ccc(-c2cc(Br)ccn2)cc1.O=C(O)c1ccc(-c2cc(Br)ccn2)cc1
InChIInChI=1S/C32H32N4O2.C17H19BN2O4.C17H17BrN2O2.C13H10BrNO2.C12H8BrNO2/c1-20-3-2-4-27(34-20)30-31(36-26-10-9-25(18-26)32(36)35-30)24-11-14-33-28(19-24)22-5-7-23(8-6-22)29(37)17-21-12-15-38-16-13-21;21-17(20-15-6-9-24-10-7-15)13-3-1-12(2-4-13)16-11-14(18(22)23)5-8-19-16;18-14-5-8-19-16(11-14)12-1-3-13(4-2-12)17(21)20-15-6-9-22-10-7-15;1-17-13(16)10-4-2-9(3-5-10)12-8-11(14)6-7-15-12;13-10-5-6-14-11(7-10)8-1-3-9(4-2-8)12(15)16/h2-8,11,14,19,21,25-26H,9-10,12-13,15-18H2,1H3;1-5,8,11,15,22-23H,6-7,9-10H2,(H,20,21);1-5,8,11,15H,6-7,9-10H2,(H,20,21);2-8H,1H3;1-7H,(H,15,16)
InChIKeyBJUXRSGUWAPTSM-UHFFFAOYSA-N
MW1762.27 g/mol
LogP17.07
Rot. Bonds17

About 4-(4-bromo-2-pyridinyl)benzoic acid;4-(4-bromo-2-pyridinyl)-N-(oxan-4-yl)benzamide;methyl 4-(4-bromo-2-pyridinyl)benzoate;1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone;[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]boronic acid

4-(4-bromo-2-pyridinyl)benzoic acid;4-(4-bromo-2-pyridinyl)-N-(oxan-4-yl)benzamide;methyl 4-(4-bromo-2-pyridinyl)benzoate;1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone;[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]boronic acid (PubChem CID 157371512) has the molecular formula C91H86BBr3N10O12 and a molecular weight of 1762.27 g/mol. Its IUPAC name is 4-(4-bromo-2-pyridinyl)benzoic acid;4-(4-bromo-2-pyridinyl)-N-(oxan-4-yl)benzamide;methyl 4-(4-bromo-2-pyridinyl)benzoate;1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone;[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]boronic acid.

Molecular Properties

Compound Name4-(4-bromo-2-pyridinyl)benzoic acid;4-(4-bromo-2-pyridinyl)-N-(oxan-4-yl)benzamide;methyl 4-(4-bromo-2-pyridinyl)benzoate;1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone;[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]boronic acid
PubChem CID157371512
Molecular FormulaC91H86BBr3N10O12
Molecular Weight1762.27 g/mol
Exact Mass1758.41
IUPAC Name4-(4-bromo-2-pyridinyl)benzoic acid;4-(4-bromo-2-pyridinyl)-N-(oxan-4-yl)benzamide;methyl 4-(4-bromo-2-pyridinyl)benzoate;1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone;[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]boronic acid
SMILESCOC(=O)c1ccc(-c2cc(Br)ccn2)cc1.Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)CC5CCOCC5)cc4)c2)C2CCC3C2)n1.O=C(NC1CCOCC1)c1ccc(-c2cc(B(O)O)ccn2)cc1.O=C(NC1CCOCC1)c1ccc(-c2cc(Br)ccn2)cc1.O=C(O)c1ccc(-c2cc(Br)ccn2)cc1
InChIInChI=1S/C32H32N4O2.C17H19BN2O4.C17H17BrN2O2.C13H10BrNO2.C12H8BrNO2/c1-20-3-2-4-27(34-20)30-31(36-26-10-9-25(18-26)32(36)35-30)24-11-14-33-28(19-24)22-5-7-23(8-6-22)29(37)17-21-12-15-38-16-13-21;21-17(20-15-6-9-24-10-7-15)13-3-1-12(2-4-13)16-11-14(18(22)23)5-8-19-16;18-14-5-8-19-16(11-14)12-1-3-13(4-2-12)17(21)20-15-6-9-22-10-7-15;1-17-13(16)10-4-2-9(3-5-10)12-8-11(14)6-7-15-12;13-10-5-6-14-11(7-10)8-1-3-9(4-2-8)12(15)16/h2-8,11,14,19,21,25-26H,9-10,12-13,15-18H2,1H3;1-5,8,11,15,22-23H,6-7,9-10H2,(H,20,21);1-5,8,11,15H,6-7,9-10H2,(H,20,21);2-8H,1H3;1-7H,(H,15,16)
InChIKeyBJUXRSGUWAPTSM-UHFFFAOYSA-N
XLogP17.07
TPSA302.18 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001762.27
LogP ≤ 517.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-(4-bromo-2-pyridinyl)benzoic acid;4-(4-bromo-2-pyridinyl)-N-(oxan-4-yl)benzamide;methyl 4-(4-bromo-2-pyridinyl)benzoate;1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone;[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]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

4-[4-[4-[6-[2-[4-[4-[4-(6-Methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid
CID 146389789
3-Bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2,4-dibromopyridine;(4-methoxycarbonylphenyl)boronic acid;[2-(4-methoxycarbonylphenyl)-4-pyridinyl]boronic acid;methyl 4-(4-bromo-2-pyridinyl)benzoate;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide
CID 157302100
benzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-[(4-propyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;4-(3-cyclohexyl-8-methylimidazo[1,5-a]pyrazin-1-yl)-N-(4-propyl-2-pyridinyl)benzamide
CID 159626490

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-pyridinyl)benzoic acid;4-(4-bromo-2-pyridinyl)-N-(oxan-4-yl)benzamide;methyl 4-(4-bromo-2-pyridinyl)benzoate;1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone;[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]boronic acid?
The IUPAC name of 4-(4-bromo-2-pyridinyl)benzoic acid;4-(4-bromo-2-pyridinyl)-N-(oxan-4-yl)benzamide;methyl 4-(4-bromo-2-pyridinyl)benzoate;1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone;[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]boronic acid (CID 157371512) is 4-(4-bromo-2-pyridinyl)benzoic acid;4-(4-bromo-2-pyridinyl)-N-(oxan-4-yl)benzamide;methyl 4-(4-bromo-2-pyridinyl)benzoate;1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone;[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]boronic acid.
What is the SMILES notation for 4-(4-bromo-2-pyridinyl)benzoic acid;4-(4-bromo-2-pyridinyl)-N-(oxan-4-yl)benzamide;methyl 4-(4-bromo-2-pyridinyl)benzoate;1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone;[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]boronic acid?
The canonical SMILES for 4-(4-bromo-2-pyridinyl)benzoic acid;4-(4-bromo-2-pyridinyl)-N-(oxan-4-yl)benzamide;methyl 4-(4-bromo-2-pyridinyl)benzoate;1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone;[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]boronic acid is COC(=O)c1ccc(-c2cc(Br)ccn2)cc1.Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)CC5CCOCC5)cc4)c2)C2CCC3C2)n1.O=C(NC1CCOCC1)c1ccc(-c2cc(B(O)O)ccn2)cc1.O=C(NC1CCOCC1)c1ccc(-c2cc(Br)ccn2)cc1.O=C(O)c1ccc(-c2cc(Br)ccn2)cc1.
What is the InChIKey of 4-(4-bromo-2-pyridinyl)benzoic acid;4-(4-bromo-2-pyridinyl)-N-(oxan-4-yl)benzamide;methyl 4-(4-bromo-2-pyridinyl)benzoate;1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone;[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]boronic acid?
The InChIKey is BJUXRSGUWAPTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O2.C17H19BN2O4.C17H17BrN2O2.C13H10BrNO2.C12H8BrNO2/c1-20-3-2-4-27(34-20)30-31(36-26-10-9-25(18-26)32(36)35-30)24-11-14-33-28(19-24)22-5-7-23(8-6-22)29(37)17-21-12-15-38-16-13-21;21-17(20-15-6-9-24-10-7-15)13-3-1-12(2-4-13)16-11-14(18(22)23)5-8-19-16;18-14-5-8-19-16(11-14)12-1-3-13(4-2-12)17(21)20-15-6-9-22-10-7-15;1-17-13(16)10-4-2-9(3-5-10)12-8-11(14)6-7-15-12;13-10-5-6-14-11(7-10)8-1-3-9(4-2-8)12(15)16/h2-8,11,14,19,21,25-26H,9-10,12-13,15-18H2,1H3;1-5,8,11,15,22-23H,6-7,9-10H2,(H,20,21);1-5,8,11,15H,6-7,9-10H2,(H,20,21);2-8H,1H3;1-7H,(H,15,16).
What are the key properties of 4-(4-bromo-2-pyridinyl)benzoic acid;4-(4-bromo-2-pyridinyl)-N-(oxan-4-yl)benzamide;methyl 4-(4-bromo-2-pyridinyl)benzoate;1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone;[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]boronic acid?
4-(4-bromo-2-pyridinyl)benzoic acid;4-(4-bromo-2-pyridinyl)-N-(oxan-4-yl)benzamide;methyl 4-(4-bromo-2-pyridinyl)benzoate;1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone;[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]boronic acid has a molecular weight of 1762.27 g/mol, XLogP of 17.07, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-pyridinyl)benzoic acid;4-(4-bromo-2-pyridinyl)-N-(oxan-4-yl)benzamide;methyl 4-(4-bromo-2-pyridinyl)benzoate;1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone;[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]boronic acid is sourced from PubChem (CID 157371512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).