3-bromo-N-[4-[[2-fluoro-4-[6-[2-oxo-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylamino]ethyl]-1H-benzimidazol-2-yl]anilino]methyl]phenyl]-4-methoxybenzamide

C37H38BBrFN5O5 — CID 139667024

IUPAC3-bromo-N-[4-[[2-fluoro-4-[6-[2-oxo-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylamino]ethyl]-1H-benzimidazol-2-yl]anilino]methyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccc(CC(=O)NCB6OC(C)(C)C(C)(C)O6)cc5[nH]4)cc3F)cc2)cc1Br
InChIInChI=1S/C37H38BBrFN5O5/c1-36(2)37(3,4)50-38(49-36)21-42-33(46)17-23-8-13-30-31(16-23)45-34(44-30)24-9-14-29(28(40)19-24)41-20-22-6-11-26(12-7-22)43-35(47)25-10-15-32(48-5)27(39)18-25/h6-16,18-19,41H,17,20-21H2,1-5H3,(H,42,46)(H,43,47)(H,44,45)
InChIKeyVPOHHFDLVVOEBA-UHFFFAOYSA-N
MW742.46 g/mol
LogP7.29
Rot. Bonds11

About 3-bromo-N-[4-[[2-fluoro-4-[6-[2-oxo-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylamino]ethyl]-1H-benzimidazol-2-yl]anilino]methyl]phenyl]-4-methoxybenzamide

3-bromo-N-[4-[[2-fluoro-4-[6-[2-oxo-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylamino]ethyl]-1H-benzimidazol-2-yl]anilino]methyl]phenyl]-4-methoxybenzamide (PubChem CID 139667024) has the molecular formula C37H38BBrFN5O5 and a molecular weight of 742.46 g/mol. Its IUPAC name is 3-bromo-N-[4-[[2-fluoro-4-[6-[2-oxo-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylamino]ethyl]-1H-benzimidazol-2-yl]anilino]methyl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[[2-fluoro-4-[6-[2-oxo-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylamino]ethyl]-1H-benzimidazol-2-yl]anilino]methyl]phenyl]-4-methoxybenzamide
PubChem CID139667024
Molecular FormulaC37H38BBrFN5O5
Molecular Weight742.46 g/mol
Exact Mass741.21
IUPAC Name3-bromo-N-[4-[[2-fluoro-4-[6-[2-oxo-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylamino]ethyl]-1H-benzimidazol-2-yl]anilino]methyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccc(CC(=O)NCB6OC(C)(C)C(C)(C)O6)cc5[nH]4)cc3F)cc2)cc1Br
InChIInChI=1S/C37H38BBrFN5O5/c1-36(2)37(3,4)50-38(49-36)21-42-33(46)17-23-8-13-30-31(16-23)45-34(44-30)24-9-14-29(28(40)19-24)41-20-22-6-11-26(12-7-22)43-35(47)25-10-15-32(48-5)27(39)18-25/h6-16,18-19,41H,17,20-21H2,1-5H3,(H,42,46)(H,43,47)(H,44,45)
InChIKeyVPOHHFDLVVOEBA-UHFFFAOYSA-N
XLogP7.29
TPSA126.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.46
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[4-[[2-fluoro-4-[6-[2-oxo-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylamino]ethyl]-1H-benzimidazol-2-yl]anilino]methyl]phenyl]-4-methoxybenzamide with MolForge

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Related Compounds

[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]methylboronic acid
CID 139667025
N-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide
CID 142438535
3-bromo-4-methoxy-N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]benzamide
CID 17360789
2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetyl]amino]-3-phenylpropanoic acid
CID 135341072
2-[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]acetic acid
CID 17341898
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane
CID 143026956
2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902915
3-bromo-N-(3-bromo-4-fluorophenyl)-4-methoxybenzamide
CID 115661540
3-bromo-4-methoxy-N-[4-[(2-phenylacetyl)amino]phenyl]benzamide
CID 2236980
methyl N-[4-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]carbamoyl]phenyl]carbamate
CID 155944894
N-(4-bromophenyl)-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578973
2-(4-fluoro-3-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 81288878

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[[2-fluoro-4-[6-[2-oxo-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylamino]ethyl]-1H-benzimidazol-2-yl]anilino]methyl]phenyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[4-[[2-fluoro-4-[6-[2-oxo-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylamino]ethyl]-1H-benzimidazol-2-yl]anilino]methyl]phenyl]-4-methoxybenzamide (CID 139667024) is 3-bromo-N-[4-[[2-fluoro-4-[6-[2-oxo-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylamino]ethyl]-1H-benzimidazol-2-yl]anilino]methyl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[4-[[2-fluoro-4-[6-[2-oxo-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylamino]ethyl]-1H-benzimidazol-2-yl]anilino]methyl]phenyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[4-[[2-fluoro-4-[6-[2-oxo-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylamino]ethyl]-1H-benzimidazol-2-yl]anilino]methyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccc(CC(=O)NCB6OC(C)(C)C(C)(C)O6)cc5[nH]4)cc3F)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[4-[[2-fluoro-4-[6-[2-oxo-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylamino]ethyl]-1H-benzimidazol-2-yl]anilino]methyl]phenyl]-4-methoxybenzamide?
The InChIKey is VPOHHFDLVVOEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38BBrFN5O5/c1-36(2)37(3,4)50-38(49-36)21-42-33(46)17-23-8-13-30-31(16-23)45-34(44-30)24-9-14-29(28(40)19-24)41-20-22-6-11-26(12-7-22)43-35(47)25-10-15-32(48-5)27(39)18-25/h6-16,18-19,41H,17,20-21H2,1-5H3,(H,42,46)(H,43,47)(H,44,45).
What are the key properties of 3-bromo-N-[4-[[2-fluoro-4-[6-[2-oxo-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylamino]ethyl]-1H-benzimidazol-2-yl]anilino]methyl]phenyl]-4-methoxybenzamide?
3-bromo-N-[4-[[2-fluoro-4-[6-[2-oxo-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylamino]ethyl]-1H-benzimidazol-2-yl]anilino]methyl]phenyl]-4-methoxybenzamide has a molecular weight of 742.46 g/mol, XLogP of 7.29, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[[2-fluoro-4-[6-[2-oxo-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylamino]ethyl]-1H-benzimidazol-2-yl]anilino]methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 139667024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).