2-[[4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylphenyl]methyl]-3-[2-(oxetan-2-ylidene)ethyl]benzimidazole-5-carboxylic acid

C33H26FN5O5 — CID 166114340

IUPAC2-[[4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylphenyl]methyl]-3-[2-(oxetan-2-ylidene)ethyl]benzimidazole-5-carboxylic acid
SMILESCc1cc(Oc2ccnc(COc3ccc(C#N)cc3F)n2)ccc1Cc1nc2ccc(C(=O)O)cc2n1CC=C1CCO1
InChIInChI=1S/C33H26FN5O5/c1-20-14-25(44-32-8-11-36-30(38-32)19-43-29-7-2-21(18-35)15-26(29)34)5-3-22(20)17-31-37-27-6-4-23(33(40)41)16-28(27)39(31)12-9-24-10-13-42-24/h2-9,11,14-16H,10,12-13,17,19H2,1H3,(H,40,41)
InChIKeyKJAJOBLLXCZAMF-UHFFFAOYSA-N
MW591.60 g/mol
LogP6.11
Rot. Bonds10

About 2-[[4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylphenyl]methyl]-3-[2-(oxetan-2-ylidene)ethyl]benzimidazole-5-carboxylic acid

2-[[4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylphenyl]methyl]-3-[2-(oxetan-2-ylidene)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 166114340) has the molecular formula C33H26FN5O5 and a molecular weight of 591.60 g/mol. Its IUPAC name is 2-[[4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylphenyl]methyl]-3-[2-(oxetan-2-ylidene)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylphenyl]methyl]-3-[2-(oxetan-2-ylidene)ethyl]benzimidazole-5-carboxylic acid
PubChem CID166114340
Molecular FormulaC33H26FN5O5
Molecular Weight591.60 g/mol
Exact Mass591.19
IUPAC Name2-[[4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylphenyl]methyl]-3-[2-(oxetan-2-ylidene)ethyl]benzimidazole-5-carboxylic acid
SMILESCc1cc(Oc2ccnc(COc3ccc(C#N)cc3F)n2)ccc1Cc1nc2ccc(C(=O)O)cc2n1CC=C1CCO1
InChIInChI=1S/C33H26FN5O5/c1-20-14-25(44-32-8-11-36-30(38-32)19-43-29-7-2-21(18-35)15-26(29)34)5-3-22(20)17-31-37-27-6-4-23(33(40)41)16-28(27)39(31)12-9-24-10-13-42-24/h2-9,11,14-16H,10,12-13,17,19H2,1H3,(H,40,41)
InChIKeyKJAJOBLLXCZAMF-UHFFFAOYSA-N
XLogP6.11
TPSA132.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.60
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylphenyl]methyl]-3-[2-(oxetan-2-ylidene)ethyl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylphenyl]methyl]-3-[2-(oxetan-2-ylidene)ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylphenyl]methyl]-3-[2-(oxetan-2-ylidene)ethyl]benzimidazole-5-carboxylic acid (CID 166114340) is 2-[[4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylphenyl]methyl]-3-[2-(oxetan-2-ylidene)ethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylphenyl]methyl]-3-[2-(oxetan-2-ylidene)ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylphenyl]methyl]-3-[2-(oxetan-2-ylidene)ethyl]benzimidazole-5-carboxylic acid is Cc1cc(Oc2ccnc(COc3ccc(C#N)cc3F)n2)ccc1Cc1nc2ccc(C(=O)O)cc2n1CC=C1CCO1.
What is the InChIKey of 2-[[4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylphenyl]methyl]-3-[2-(oxetan-2-ylidene)ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is KJAJOBLLXCZAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN5O5/c1-20-14-25(44-32-8-11-36-30(38-32)19-43-29-7-2-21(18-35)15-26(29)34)5-3-22(20)17-31-37-27-6-4-23(33(40)41)16-28(27)39(31)12-9-24-10-13-42-24/h2-9,11,14-16H,10,12-13,17,19H2,1H3,(H,40,41).
What are the key properties of 2-[[4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylphenyl]methyl]-3-[2-(oxetan-2-ylidene)ethyl]benzimidazole-5-carboxylic acid?
2-[[4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylphenyl]methyl]-3-[2-(oxetan-2-ylidene)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 591.60 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylphenyl]methyl]-3-[2-(oxetan-2-ylidene)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166114340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).