2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]acetic acid

C20H21ClFN5O2 — CID 67975896

IUPAC2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]acetic acid
SMILESO=C(O)CN1CN(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc21
InChIInChI=1S/C20H21ClFN5O2/c21-14-3-4-16-15(9-14)24-19(27(16)8-2-1-6-22)11-25-13-26(12-20(28)29)17-5-7-23-10-18(17)25/h3-5,7,9-10H,1-2,6,8,11-13H2,(H,28,29)
InChIKeyAUWICIOKXYQHBU-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.70
Rot. Bonds8

About 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]acetic acid

2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]acetic acid (PubChem CID 67975896) has the molecular formula C20H21ClFN5O2 and a molecular weight of 417.87 g/mol. Its IUPAC name is 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]acetic acid
PubChem CID67975896
Molecular FormulaC20H21ClFN5O2
Molecular Weight417.87 g/mol
Exact Mass417.14
IUPAC Name2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]acetic acid
SMILESO=C(O)CN1CN(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc21
InChIInChI=1S/C20H21ClFN5O2/c21-14-3-4-16-15(9-14)24-19(27(16)8-2-1-6-22)11-25-13-26(12-20(28)29)17-5-7-23-10-18(17)25/h3-5,7,9-10H,1-2,6,8,11-13H2,(H,28,29)
InChIKeyAUWICIOKXYQHBU-UHFFFAOYSA-N
XLogP3.70
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.70
H-Bond Donors ≤ 51
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 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]acetic acid (CID 67975896) is 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]acetic acid is O=C(O)CN1CN(Cc2nc3cc(Cl)ccc3n2CCCCF)c2cnccc21.
What is the InChIKey of 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]acetic acid?
The InChIKey is AUWICIOKXYQHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O2/c21-14-3-4-16-15(9-14)24-19(27(16)8-2-1-6-22)11-25-13-26(12-20(28)29)17-5-7-23-10-18(17)25/h3-5,7,9-10H,1-2,6,8,11-13H2,(H,28,29).
What are the key properties of 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]acetic acid?
2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]acetic acid has a molecular weight of 417.87 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2H-imidazo[4,5-c]pyridin-1-yl]acetic acid is sourced from PubChem (CID 67975896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).