5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine

C26H21ClFN5 — CID 86298801

IUPAC5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NCCc5ccncc5)ncc4Cl)cc32)c1
InChIInChI=1S/C26H21ClFN5/c27-23-15-31-26(30-11-8-18-6-9-29-10-7-18)14-22(23)20-4-5-24-25(13-20)33(17-32-24)16-19-2-1-3-21(28)12-19/h1-7,9-10,12-15,17H,8,11,16H2,(H,30,31)
InChIKeySHFNXPKJOKMBFC-UHFFFAOYSA-N
MW457.94 g/mol
LogP5.99
Rot. Bonds7

About 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine

5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine (PubChem CID 86298801) has the molecular formula C26H21ClFN5 and a molecular weight of 457.94 g/mol. Its IUPAC name is 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine
PubChem CID86298801
Molecular FormulaC26H21ClFN5
Molecular Weight457.94 g/mol
Exact Mass457.15
IUPAC Name5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NCCc5ccncc5)ncc4Cl)cc32)c1
InChIInChI=1S/C26H21ClFN5/c27-23-15-31-26(30-11-8-18-6-9-29-10-7-18)14-22(23)20-4-5-24-25(13-20)33(17-32-24)16-19-2-1-3-21(28)12-19/h1-7,9-10,12-15,17H,8,11,16H2,(H,30,31)
InChIKeySHFNXPKJOKMBFC-UHFFFAOYSA-N
XLogP5.99
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.94
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine?
The IUPAC name of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine (CID 86298801) is 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine?
The canonical SMILES for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine is Fc1cccc(Cn2cnc3ccc(-c4cc(NCCc5ccncc5)ncc4Cl)cc32)c1.
What is the InChIKey of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine?
The InChIKey is SHFNXPKJOKMBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5/c27-23-15-31-26(30-11-8-18-6-9-29-10-7-18)14-22(23)20-4-5-24-25(13-20)33(17-32-24)16-19-2-1-3-21(28)12-19/h1-7,9-10,12-15,17H,8,11,16H2,(H,30,31).
What are the key properties of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine?
5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine has a molecular weight of 457.94 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(2-pyridin-4-ylethyl)pyridin-2-amine is sourced from PubChem (CID 86298801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).