N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N-pyridin-4-ylethane-1,2-diamine

C26H22ClFN6 — CID 90416184

IUPACN'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N-pyridin-4-ylethane-1,2-diamine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NCCNc5ccncc5)ncc4Cl)cc32)c1
InChIInChI=1S/C26H22ClFN6/c27-23-15-32-26(31-11-10-30-21-6-8-29-9-7-21)14-22(23)19-4-5-24-25(13-19)34(17-33-24)16-18-2-1-3-20(28)12-18/h1-9,12-15,17H,10-11,16H2,(H,29,30)(H,31,32)
InChIKeyHMQHVTSOCGGEFM-UHFFFAOYSA-N
MW472.96 g/mol
LogP5.86
Rot. Bonds8

About N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N-pyridin-4-ylethane-1,2-diamine

N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N-pyridin-4-ylethane-1,2-diamine (PubChem CID 90416184) has the molecular formula C26H22ClFN6 and a molecular weight of 472.96 g/mol. Its IUPAC name is N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N-pyridin-4-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N-pyridin-4-ylethane-1,2-diamine
PubChem CID90416184
Molecular FormulaC26H22ClFN6
Molecular Weight472.96 g/mol
Exact Mass472.16
IUPAC NameN'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N-pyridin-4-ylethane-1,2-diamine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NCCNc5ccncc5)ncc4Cl)cc32)c1
InChIInChI=1S/C26H22ClFN6/c27-23-15-32-26(31-11-10-30-21-6-8-29-9-7-21)14-22(23)19-4-5-24-25(13-19)34(17-33-24)16-18-2-1-3-20(28)12-18/h1-9,12-15,17H,10-11,16H2,(H,29,30)(H,31,32)
InChIKeyHMQHVTSOCGGEFM-UHFFFAOYSA-N
XLogP5.86
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.96
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N-pyridin-4-ylethane-1,2-diamine?
The IUPAC name of N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N-pyridin-4-ylethane-1,2-diamine (CID 90416184) is N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N-pyridin-4-ylethane-1,2-diamine.
What is the SMILES notation for N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N-pyridin-4-ylethane-1,2-diamine?
The canonical SMILES for N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N-pyridin-4-ylethane-1,2-diamine is Fc1cccc(Cn2cnc3ccc(-c4cc(NCCNc5ccncc5)ncc4Cl)cc32)c1.
What is the InChIKey of N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N-pyridin-4-ylethane-1,2-diamine?
The InChIKey is HMQHVTSOCGGEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN6/c27-23-15-32-26(31-11-10-30-21-6-8-29-9-7-21)14-22(23)19-4-5-24-25(13-19)34(17-33-24)16-18-2-1-3-20(28)12-18/h1-9,12-15,17H,10-11,16H2,(H,29,30)(H,31,32).
What are the key properties of N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N-pyridin-4-ylethane-1,2-diamine?
N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N-pyridin-4-ylethane-1,2-diamine has a molecular weight of 472.96 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N-pyridin-4-ylethane-1,2-diamine is sourced from PubChem (CID 90416184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).