2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid

C62H48F12N8O8S2 — CID 170345178

IUPAC2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
SMILESCC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4ncc(C(F)(F)F)s4)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.CC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4ncc(C(F)(F)F)s4)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/2C31H24F6N4O4S/c2*1-30(2)14-44-12-23(30)41-22-8-16(29(42)43)7-20(34)28(22)40-25(41)9-15-6-19(33)17(10-18(15)32)21-4-3-5-26(39-21)45-13-27-38-11-24(46-27)31(35,36)37/h2*3-8,10-11,23H,9,12-14H2,1-2H3,(H,42,43)
InChIKeyYCYIFHJBPLHYBF-UHFFFAOYSA-N
MW1325.22 g/mol
LogP14.91
Rot. Bonds16

About 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid (PubChem CID 170345178) has the molecular formula C62H48F12N8O8S2 and a molecular weight of 1325.22 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
PubChem CID170345178
Molecular FormulaC62H48F12N8O8S2
Molecular Weight1325.22 g/mol
Exact Mass1324.28
IUPAC Name2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
SMILESCC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4ncc(C(F)(F)F)s4)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.CC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4ncc(C(F)(F)F)s4)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/2C31H24F6N4O4S/c2*1-30(2)14-44-12-23(30)41-22-8-16(29(42)43)7-20(34)28(22)40-25(41)9-15-6-19(33)17(10-18(15)32)21-4-3-5-26(39-21)45-13-27-38-11-24(46-27)31(35,36)37/h2*3-8,10-11,23H,9,12-14H2,1-2H3,(H,42,43)
InChIKeyYCYIFHJBPLHYBF-UHFFFAOYSA-N
XLogP14.91
TPSA198.72 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.22
LogP ≤ 514.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid (CID 170345178) is 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid is CC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4ncc(C(F)(F)F)s4)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.CC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4ncc(C(F)(F)F)s4)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.
What is the InChIKey of 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
The InChIKey is YCYIFHJBPLHYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H24F6N4O4S/c2*1-30(2)14-44-12-23(30)41-22-8-16(29(42)43)7-20(34)28(22)40-25(41)9-15-6-19(33)17(10-18(15)32)21-4-3-5-26(39-21)45-13-27-38-11-24(46-27)31(35,36)37/h2*3-8,10-11,23H,9,12-14H2,1-2H3,(H,42,43).
What are the key properties of 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid has a molecular weight of 1325.22 g/mol, XLogP of 14.91, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 170345178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).