tert-butyl 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate

C36H36F2N6O4S — CID 166087579

IUPACtert-butyl 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate
SMILESCO[C@H](C)Cn1c(Cc2cc(F)c(-c3cccc(OCc4ncc(-c5cnn(C)c5)s4)n3)cc2F)nc2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C36H36F2N6O4S/c1-21(46-6)18-44-30-13-22(35(45)48-36(2,3)4)10-11-29(30)41-32(44)14-23-12-27(38)25(15-26(23)37)28-8-7-9-33(42-28)47-20-34-39-17-31(49-34)24-16-40-43(5)19-24/h7-13,15-17,19,21H,14,18,20H2,1-6H3/t21-/m1/s1
InChIKeyIDCYJAMGYADZDJ-OAQYLSRUSA-N
MW686.79 g/mol
LogP7.39
Rot. Bonds11

About tert-butyl 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate

tert-butyl 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate (PubChem CID 166087579) has the molecular formula C36H36F2N6O4S and a molecular weight of 686.79 g/mol. Its IUPAC name is tert-butyl 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate
PubChem CID166087579
Molecular FormulaC36H36F2N6O4S
Molecular Weight686.79 g/mol
Exact Mass686.25
IUPAC Nametert-butyl 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate
SMILESCO[C@H](C)Cn1c(Cc2cc(F)c(-c3cccc(OCc4ncc(-c5cnn(C)c5)s4)n3)cc2F)nc2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C36H36F2N6O4S/c1-21(46-6)18-44-30-13-22(35(45)48-36(2,3)4)10-11-29(30)41-32(44)14-23-12-27(38)25(15-26(23)37)28-8-7-9-33(42-28)47-20-34-39-17-31(49-34)24-16-40-43(5)19-24/h7-13,15-17,19,21H,14,18,20H2,1-6H3/t21-/m1/s1
InChIKeyIDCYJAMGYADZDJ-OAQYLSRUSA-N
XLogP7.39
TPSA106.18 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.79
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

2-[[4-[6-[[5-(1-cyclopropylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166087454
2-[[2,5-difluoro-4-[5-fluoro-6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524417
2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166087578
2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524514
2-[[2,5-difluoro-4-[6-[[5-(1,2-thiazol-5-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166087677
2-[[4-[6-[[5-(difluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524640
2-[[4-[6-[(4-chloro-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid
CID 174242233
2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 166089370
2-[[2,5-difluoro-4-[6-[[3-fluoro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166087656
[2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 170323099
2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 170322825
methyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 159867609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate (CID 166087579) is tert-butyl 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate is CO[C@H](C)Cn1c(Cc2cc(F)c(-c3cccc(OCc4ncc(-c5cnn(C)c5)s4)n3)cc2F)nc2ccc(C(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate?
The InChIKey is IDCYJAMGYADZDJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C36H36F2N6O4S/c1-21(46-6)18-44-30-13-22(35(45)48-36(2,3)4)10-11-29(30)41-32(44)14-23-12-27(38)25(15-26(23)37)28-8-7-9-33(42-28)47-20-34-39-17-31(49-34)24-16-40-43(5)19-24/h7-13,15-17,19,21H,14,18,20H2,1-6H3/t21-/m1/s1.
What are the key properties of tert-butyl 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate?
tert-butyl 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate has a molecular weight of 686.79 g/mol, XLogP of 7.39, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166087579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).