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

C26H22ClFN6 — CID 86299009

IUPACN'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-pyridin-2-ylethane-1,2-diamine
SMILESNCCN(c1ccccn1)c1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1
InChIInChI=1S/C26H22ClFN6/c27-22-15-31-26(34(11-9-29)25-6-1-2-10-30-25)14-21(22)19-7-8-23-24(13-19)33(17-32-23)16-18-4-3-5-20(28)12-18/h1-8,10,12-15,17H,9,11,16,29H2
InChIKeyJOCVEOSYQGOGIP-UHFFFAOYSA-N
MW472.96 g/mol
LogP5.43
Rot. Bonds7

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

N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-pyridin-2-ylethane-1,2-diamine (PubChem CID 86299009) 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-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-pyridin-2-ylethane-1,2-diamine
PubChem CID86299009
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-2-ylethane-1,2-diamine
SMILESNCCN(c1ccccn1)c1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1
InChIInChI=1S/C26H22ClFN6/c27-22-15-31-26(34(11-9-29)25-6-1-2-10-30-25)14-21(22)19-7-8-23-24(13-19)33(17-32-23)16-18-4-3-5-20(28)12-18/h1-8,10,12-15,17H,9,11,16,29H2
InChIKeyJOCVEOSYQGOGIP-UHFFFAOYSA-N
XLogP5.43
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.96
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-2-ylethane-1,2-diamine?
The IUPAC name of N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-pyridin-2-ylethane-1,2-diamine (CID 86299009) is N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-pyridin-2-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-2-ylethane-1,2-diamine?
The canonical SMILES for N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-pyridin-2-ylethane-1,2-diamine is NCCN(c1ccccn1)c1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1.
What is the InChIKey of N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-pyridin-2-ylethane-1,2-diamine?
The InChIKey is JOCVEOSYQGOGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN6/c27-22-15-31-26(34(11-9-29)25-6-1-2-10-30-25)14-21(22)19-7-8-23-24(13-19)33(17-32-23)16-18-4-3-5-20(28)12-18/h1-8,10,12-15,17H,9,11,16,29H2.
What are the key properties of N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-pyridin-2-ylethane-1,2-diamine?
N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-pyridin-2-ylethane-1,2-diamine has a molecular weight of 472.96 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 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-2-ylethane-1,2-diamine is sourced from PubChem (CID 86299009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).