3-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxymethyl]oxetane-3-carboxylic acid

C22H17ClN4O4 — CID 155544326

IUPAC3-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxymethyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(COc2ccc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cn2)COC1
InChIInChI=1S/C22H17ClN4O4/c23-15-3-5-17-18(7-15)27-20(26-17)14-1-4-16(24-9-14)13-2-6-19(25-8-13)31-12-22(21(28)29)10-30-11-22/h1-9H,10-12H2,(H,26,27)(H,28,29)
InChIKeyRFDLYPKRPJDMDM-UHFFFAOYSA-N
MW436.86 g/mol
LogP3.82
Rot. Bonds6

About 3-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxymethyl]oxetane-3-carboxylic acid

3-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxymethyl]oxetane-3-carboxylic acid (PubChem CID 155544326) has the molecular formula C22H17ClN4O4 and a molecular weight of 436.86 g/mol. Its IUPAC name is 3-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxymethyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxymethyl]oxetane-3-carboxylic acid
PubChem CID155544326
Molecular FormulaC22H17ClN4O4
Molecular Weight436.86 g/mol
Exact Mass436.09
IUPAC Name3-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxymethyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(COc2ccc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cn2)COC1
InChIInChI=1S/C22H17ClN4O4/c23-15-3-5-17-18(7-15)27-20(26-17)14-1-4-16(24-9-14)13-2-6-19(25-8-13)31-12-22(21(28)29)10-30-11-22/h1-9H,10-12H2,(H,26,27)(H,28,29)
InChIKeyRFDLYPKRPJDMDM-UHFFFAOYSA-N
XLogP3.82
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxymethyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxymethyl]oxetane-3-carboxylic acid (CID 155544326) is 3-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxymethyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxymethyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxymethyl]oxetane-3-carboxylic acid is O=C(O)C1(COc2ccc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cn2)COC1.
What is the InChIKey of 3-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxymethyl]oxetane-3-carboxylic acid?
The InChIKey is RFDLYPKRPJDMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O4/c23-15-3-5-17-18(7-15)27-20(26-17)14-1-4-16(24-9-14)13-2-6-19(25-8-13)31-12-22(21(28)29)10-30-11-22/h1-9H,10-12H2,(H,26,27)(H,28,29).
What are the key properties of 3-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxymethyl]oxetane-3-carboxylic acid?
3-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxymethyl]oxetane-3-carboxylic acid has a molecular weight of 436.86 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxymethyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 155544326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).