5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(1-methylpiperidin-4-yl)pyridin-2-amine

C25H25ClFN5 — CID 86298800

IUPAC5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(1-methylpiperidin-4-yl)pyridin-2-amine
SMILESCN1CCC(Nc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)CC1
InChIInChI=1S/C25H25ClFN5/c1-31-9-7-20(8-10-31)30-25-13-21(22(26)14-28-25)18-5-6-23-24(12-18)32(16-29-23)15-17-3-2-4-19(27)11-17/h2-6,11-14,16,20H,7-10,15H2,1H3,(H,28,30)
InChIKeyAYNNVZCFEBNFMR-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.45
Rot. Bonds5

About 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(1-methylpiperidin-4-yl)pyridin-2-amine

5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(1-methylpiperidin-4-yl)pyridin-2-amine (PubChem CID 86298800) has the molecular formula C25H25ClFN5 and a molecular weight of 449.96 g/mol. Its IUPAC name is 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(1-methylpiperidin-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(1-methylpiperidin-4-yl)pyridin-2-amine
PubChem CID86298800
Molecular FormulaC25H25ClFN5
Molecular Weight449.96 g/mol
Exact Mass449.18
IUPAC Name5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(1-methylpiperidin-4-yl)pyridin-2-amine
SMILESCN1CCC(Nc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)CC1
InChIInChI=1S/C25H25ClFN5/c1-31-9-7-20(8-10-31)30-25-13-21(22(26)14-28-25)18-5-6-23-24(12-18)32(16-29-23)15-17-3-2-4-19(27)11-17/h2-6,11-14,16,20H,7-10,15H2,1H3,(H,28,30)
InChIKeyAYNNVZCFEBNFMR-UHFFFAOYSA-N
XLogP5.45
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.45
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-(1-methylpiperidin-4-yl)pyridin-2-amine?
The IUPAC name of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(1-methylpiperidin-4-yl)pyridin-2-amine (CID 86298800) is 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(1-methylpiperidin-4-yl)pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(1-methylpiperidin-4-yl)pyridin-2-amine?
The canonical SMILES for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(1-methylpiperidin-4-yl)pyridin-2-amine is CN1CCC(Nc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)CC1.
What is the InChIKey of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(1-methylpiperidin-4-yl)pyridin-2-amine?
The InChIKey is AYNNVZCFEBNFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5/c1-31-9-7-20(8-10-31)30-25-13-21(22(26)14-28-25)18-5-6-23-24(12-18)32(16-29-23)15-17-3-2-4-19(27)11-17/h2-6,11-14,16,20H,7-10,15H2,1H3,(H,28,30).
What are the key properties of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(1-methylpiperidin-4-yl)pyridin-2-amine?
5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(1-methylpiperidin-4-yl)pyridin-2-amine has a molecular weight of 449.96 g/mol, XLogP of 5.45, 5 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-(1-methylpiperidin-4-yl)pyridin-2-amine is sourced from PubChem (CID 86298800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).