N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-piperidin-3-ylformamide

C25H25BrN6O2 — CID 87452433

IUPACN-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-piperidin-3-ylformamide
SMILESCn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(N(C=O)C4CCCNC4)c3)ccc21
InChIInChI=1S/C25H25BrN6O2/c1-31-23-9-8-20(13-22(23)30-25(31)29-18-6-4-17(26)5-7-18)34-21-10-12-28-24(14-21)32(16-33)19-3-2-11-27-15-19/h4-10,12-14,16,19,27H,2-3,11,15H2,1H3,(H,29,30)
InChIKeyCBOHKJCUTKFMLU-UHFFFAOYSA-N
MW521.42 g/mol
LogP4.98
Rot. Bonds7

About N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-piperidin-3-ylformamide

N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-piperidin-3-ylformamide (PubChem CID 87452433) has the molecular formula C25H25BrN6O2 and a molecular weight of 521.42 g/mol. Its IUPAC name is N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-piperidin-3-ylformamide.

Molecular Properties

Compound NameN-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-piperidin-3-ylformamide
PubChem CID87452433
Molecular FormulaC25H25BrN6O2
Molecular Weight521.42 g/mol
Exact Mass520.12
IUPAC NameN-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-piperidin-3-ylformamide
SMILESCn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(N(C=O)C4CCCNC4)c3)ccc21
InChIInChI=1S/C25H25BrN6O2/c1-31-23-9-8-20(13-22(23)30-25(31)29-18-6-4-17(26)5-7-18)34-21-10-12-28-24(14-21)32(16-33)19-3-2-11-27-15-19/h4-10,12-14,16,19,27H,2-3,11,15H2,1H3,(H,29,30)
InChIKeyCBOHKJCUTKFMLU-UHFFFAOYSA-N
XLogP4.98
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-piperidin-3-ylformamide 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-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-piperidin-3-ylformamide?
The IUPAC name of N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-piperidin-3-ylformamide (CID 87452433) is N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-piperidin-3-ylformamide.
What is the SMILES notation for N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-piperidin-3-ylformamide?
The canonical SMILES for N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-piperidin-3-ylformamide is Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(N(C=O)C4CCCNC4)c3)ccc21.
What is the InChIKey of N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-piperidin-3-ylformamide?
The InChIKey is CBOHKJCUTKFMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN6O2/c1-31-23-9-8-20(13-22(23)30-25(31)29-18-6-4-17(26)5-7-18)34-21-10-12-28-24(14-21)32(16-33)19-3-2-11-27-15-19/h4-10,12-14,16,19,27H,2-3,11,15H2,1H3,(H,29,30).
What are the key properties of N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-piperidin-3-ylformamide?
N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-piperidin-3-ylformamide has a molecular weight of 521.42 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-N-piperidin-3-ylformamide is sourced from PubChem (CID 87452433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).