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

C26H27ClFN5 — CID 86299799

IUPAC5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine
SMILESCN1CCC(CNc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)CC1
InChIInChI=1S/C26H27ClFN5/c1-32-9-7-18(8-10-32)14-29-26-13-22(23(27)15-30-26)20-5-6-24-25(12-20)33(17-31-24)16-19-3-2-4-21(28)11-19/h2-6,11-13,15,17-18H,7-10,14,16H2,1H3,(H,29,30)
InChIKeyQEIQVTIQHLTYIG-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.69
Rot. Bonds6

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

5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine (PubChem CID 86299799) has the molecular formula C26H27ClFN5 and a molecular weight of 463.99 g/mol. Its IUPAC name is 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine
PubChem CID86299799
Molecular FormulaC26H27ClFN5
Molecular Weight463.99 g/mol
Exact Mass463.19
IUPAC Name5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine
SMILESCN1CCC(CNc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)CC1
InChIInChI=1S/C26H27ClFN5/c1-32-9-7-18(8-10-32)14-29-26-13-22(23(27)15-30-26)20-5-6-24-25(12-20)33(17-31-24)16-19-3-2-4-21(28)11-19/h2-6,11-13,15,17-18H,7-10,14,16H2,1H3,(H,29,30)
InChIKeyQEIQVTIQHLTYIG-UHFFFAOYSA-N
XLogP5.69
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.69
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)methyl]pyridin-2-amine?
The IUPAC name of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine (CID 86299799) is 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine?
The canonical SMILES for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine is CN1CCC(CNc2cc(-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)methyl]pyridin-2-amine?
The InChIKey is QEIQVTIQHLTYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5/c1-32-9-7-18(8-10-32)14-29-26-13-22(23(27)15-30-26)20-5-6-24-25(12-20)33(17-31-24)16-19-3-2-4-21(28)11-19/h2-6,11-13,15,17-18H,7-10,14,16H2,1H3,(H,29,30).
What are the key properties of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine?
5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine has a molecular weight of 463.99 g/mol, XLogP of 5.69, 6 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)methyl]pyridin-2-amine is sourced from PubChem (CID 86299799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).