4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanoic acid

C21H20ClN5O3 — CID 57379347

IUPAC4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccc21
InChIInChI=1S/C21H20ClN5O3/c22-13-3-6-16-15(10-13)24-19(25(16)9-1-2-20(28)29)12-26-18-11-23-8-7-17(18)27(21(26)30)14-4-5-14/h3,6-8,10-11,14H,1-2,4-5,9,12H2,(H,28,29)
InChIKeyFLQNJQYAYFQRDD-UHFFFAOYSA-N
MW425.88 g/mol
LogP3.45
Rot. Bonds7

About 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanoic acid

4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanoic acid (PubChem CID 57379347) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanoic acid
PubChem CID57379347
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccc21
InChIInChI=1S/C21H20ClN5O3/c22-13-3-6-16-15(10-13)24-19(25(16)9-1-2-20(28)29)12-26-18-11-23-8-7-17(18)27(21(26)30)14-4-5-14/h3,6-8,10-11,14H,1-2,4-5,9,12H2,(H,28,29)
InChIKeyFLQNJQYAYFQRDD-UHFFFAOYSA-N
XLogP3.45
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanoic acid (CID 57379347) is 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanoic acid is O=C(O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccc21.
What is the InChIKey of 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanoic acid?
The InChIKey is FLQNJQYAYFQRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c22-13-3-6-16-15(10-13)24-19(25(16)9-1-2-20(28)29)12-26-18-11-23-8-7-17(18)27(21(26)30)14-4-5-14/h3,6-8,10-11,14H,1-2,4-5,9,12H2,(H,28,29).
What are the key properties of 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanoic acid?
4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanoic acid has a molecular weight of 425.88 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 57379347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).