3-[4-[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]pyrazol-1-yl]azetidine-1-carboxylic acid

C25H23F3N6O5 — CID 155162860

IUPAC3-[4-[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]pyrazol-1-yl]azetidine-1-carboxylic acid
SMILESCOc1cc(-n2cnc3cc(-c4cnn(C5CN(C(=O)O)C5)c4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C25H23F3N6O5/c1-38-20-6-16(7-21(39-2)22(20)23(35)29-12-25(26,27)28)33-13-30-18-5-14(3-4-19(18)33)15-8-31-34(9-15)17-10-32(11-17)24(36)37/h3-9,13,17H,10-12H2,1-2H3,(H,29,35)(H,36,37)
InChIKeyZNJPAEVVALYFHH-UHFFFAOYSA-N
MW544.49 g/mol
LogP3.73
Rot. Bonds7

About 3-[4-[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]pyrazol-1-yl]azetidine-1-carboxylic acid

3-[4-[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]pyrazol-1-yl]azetidine-1-carboxylic acid (PubChem CID 155162860) has the molecular formula C25H23F3N6O5 and a molecular weight of 544.49 g/mol. Its IUPAC name is 3-[4-[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]pyrazol-1-yl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]pyrazol-1-yl]azetidine-1-carboxylic acid
PubChem CID155162860
Molecular FormulaC25H23F3N6O5
Molecular Weight544.49 g/mol
Exact Mass544.17
IUPAC Name3-[4-[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]pyrazol-1-yl]azetidine-1-carboxylic acid
SMILESCOc1cc(-n2cnc3cc(-c4cnn(C5CN(C(=O)O)C5)c4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C25H23F3N6O5/c1-38-20-6-16(7-21(39-2)22(20)23(35)29-12-25(26,27)28)33-13-30-18-5-14(3-4-19(18)33)15-8-31-34(9-15)17-10-32(11-17)24(36)37/h3-9,13,17H,10-12H2,1-2H3,(H,29,35)(H,36,37)
InChIKeyZNJPAEVVALYFHH-UHFFFAOYSA-N
XLogP3.73
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]pyrazol-1-yl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[4-[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]pyrazol-1-yl]azetidine-1-carboxylic acid (CID 155162860) is 3-[4-[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]pyrazol-1-yl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]pyrazol-1-yl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[4-[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]pyrazol-1-yl]azetidine-1-carboxylic acid is COc1cc(-n2cnc3cc(-c4cnn(C5CN(C(=O)O)C5)c4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F.
What is the InChIKey of 3-[4-[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]pyrazol-1-yl]azetidine-1-carboxylic acid?
The InChIKey is ZNJPAEVVALYFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O5/c1-38-20-6-16(7-21(39-2)22(20)23(35)29-12-25(26,27)28)33-13-30-18-5-14(3-4-19(18)33)15-8-31-34(9-15)17-10-32(11-17)24(36)37/h3-9,13,17H,10-12H2,1-2H3,(H,29,35)(H,36,37).
What are the key properties of 3-[4-[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]pyrazol-1-yl]azetidine-1-carboxylic acid?
3-[4-[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]pyrazol-1-yl]azetidine-1-carboxylic acid has a molecular weight of 544.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]pyrazol-1-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 155162860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).