methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C29H22BrF3N4O4S — CID 166088064

IUPACmethyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4cccc(OCc5cnc(Br)s5)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C29H22BrF3N4O4S/c1-39-28(38)16-8-22(33)27-24(9-16)37(13-17-5-6-40-17)25(36-27)10-15-7-21(32)19(11-20(15)31)23-3-2-4-26(35-23)41-14-18-12-34-29(30)42-18/h2-4,7-9,11-12,17H,5-6,10,13-14H2,1H3/t17-/m0/s1
InChIKeyGTACJYSRBRDRBY-KRWDZBQOSA-N
MW659.48 g/mol
LogP6.48
Rot. Bonds9

About methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 166088064) has the molecular formula C29H22BrF3N4O4S and a molecular weight of 659.48 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID166088064
Molecular FormulaC29H22BrF3N4O4S
Molecular Weight659.48 g/mol
Exact Mass658.05
IUPAC Namemethyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4cccc(OCc5cnc(Br)s5)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C29H22BrF3N4O4S/c1-39-28(38)16-8-22(33)27-24(9-16)37(13-17-5-6-40-17)25(36-27)10-15-7-21(32)19(11-20(15)31)23-3-2-4-26(35-23)41-14-18-12-34-29(30)42-18/h2-4,7-9,11-12,17H,5-6,10,13-14H2,1H3/t17-/m0/s1
InChIKeyGTACJYSRBRDRBY-KRWDZBQOSA-N
XLogP6.48
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.48
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]pyrrol-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 172444128
Ethyl 1-cyclohexyl-2-[4-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methoxy]phenyl]benzimidazole-5-carboxylate
CID 10231600
Ethyl 1-cyclohexyl-2-[4-[1-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]ethoxy]phenyl]benzimidazole-5-carboxylate
CID 23503637
1-ethyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 67332518
1-methyl-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 67333416
1-(2-methoxyethyl)-2-[N-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 67333490
7-[(4-fluorophenyl)methoxy]-N,N,2-trimethyl-1-(1,3-thiazol-2-ylmethyl)benzimidazole-5-carboxamide
CID 71191551
2-[[4-[6-[[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]methoxy]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 149892480
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(trifluoromethyl)pyridin-3-yl]methoxy]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 150577460
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 151872842
2-[[4-[3,5-difluoro-6-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 152006755
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[6-(trifluoromethoxy)pyridin-3-yl]methoxy]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 152310409

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 166088064) is methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4cccc(OCc5cnc(Br)s5)n4)cc3F)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is GTACJYSRBRDRBY-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H22BrF3N4O4S/c1-39-28(38)16-8-22(33)27-24(9-16)37(13-17-5-6-40-17)25(36-27)10-15-7-21(32)19(11-20(15)31)23-3-2-4-26(35-23)41-14-18-12-34-29(30)42-18/h2-4,7-9,11-12,17H,5-6,10,13-14H2,1H3/t17-/m0/s1.
What are the key properties of methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 659.48 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166088064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).