N-[4-[[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]amino]methyl]phenyl]-3-bromo-4-methoxybenzamide

C27H22BrN5O2 — CID 11663697

IUPACN-[4-[[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]amino]methyl]phenyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccccc5[nH]4)cn3)cc2)cc1Br
InChIInChI=1S/C27H22BrN5O2/c1-35-24-12-8-18(14-21(24)28)27(34)31-20-10-6-17(7-11-20)15-29-25-13-9-19(16-30-25)26-32-22-4-2-3-5-23(22)33-26/h2-14,16H,15H2,1H3,(H,29,30)(H,31,34)(H,32,33)
InChIKeyMKYNNWHPFLEVRJ-UHFFFAOYSA-N
MW528.41 g/mol
LogP6.26
Rot. Bonds7

About N-[4-[[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]amino]methyl]phenyl]-3-bromo-4-methoxybenzamide

N-[4-[[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]amino]methyl]phenyl]-3-bromo-4-methoxybenzamide (PubChem CID 11663697) has the molecular formula C27H22BrN5O2 and a molecular weight of 528.41 g/mol. Its IUPAC name is N-[4-[[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]amino]methyl]phenyl]-3-bromo-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]amino]methyl]phenyl]-3-bromo-4-methoxybenzamide
PubChem CID11663697
Molecular FormulaC27H22BrN5O2
Molecular Weight528.41 g/mol
Exact Mass527.10
IUPAC NameN-[4-[[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]amino]methyl]phenyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccccc5[nH]4)cn3)cc2)cc1Br
InChIInChI=1S/C27H22BrN5O2/c1-35-24-12-8-18(14-21(24)28)27(34)31-20-10-6-17(7-11-20)15-29-25-13-9-19(16-30-25)26-32-22-4-2-3-5-23(22)33-26/h2-14,16H,15H2,1H3,(H,29,30)(H,31,34)(H,32,33)
InChIKeyMKYNNWHPFLEVRJ-UHFFFAOYSA-N
XLogP6.26
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.41
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]amino]methyl]phenyl]-3-bromo-4-methoxybenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]amino]methyl]phenyl]-3-bromo-4-methoxybenzamide?
The IUPAC name of N-[4-[[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]amino]methyl]phenyl]-3-bromo-4-methoxybenzamide (CID 11663697) is N-[4-[[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]amino]methyl]phenyl]-3-bromo-4-methoxybenzamide.
What is the SMILES notation for N-[4-[[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]amino]methyl]phenyl]-3-bromo-4-methoxybenzamide?
The canonical SMILES for N-[4-[[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]amino]methyl]phenyl]-3-bromo-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccccc5[nH]4)cn3)cc2)cc1Br.
What is the InChIKey of N-[4-[[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]amino]methyl]phenyl]-3-bromo-4-methoxybenzamide?
The InChIKey is MKYNNWHPFLEVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN5O2/c1-35-24-12-8-18(14-21(24)28)27(34)31-20-10-6-17(7-11-20)15-29-25-13-9-19(16-30-25)26-32-22-4-2-3-5-23(22)33-26/h2-14,16H,15H2,1H3,(H,29,30)(H,31,34)(H,32,33).
What are the key properties of N-[4-[[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]amino]methyl]phenyl]-3-bromo-4-methoxybenzamide?
N-[4-[[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]amino]methyl]phenyl]-3-bromo-4-methoxybenzamide has a molecular weight of 528.41 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]amino]methyl]phenyl]-3-bromo-4-methoxybenzamide is sourced from PubChem (CID 11663697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).