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

C30H24BrF3N4O4S — CID 166088489

IUPACethyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4cccc(OCc5ncc(Br)s5)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C30H24BrF3N4O4S/c1-2-40-30(39)17-9-22(34)29-24(10-17)38(14-18-6-7-41-18)26(37-29)11-16-8-21(33)19(12-20(16)32)23-4-3-5-27(36-23)42-15-28-35-13-25(31)43-28/h3-5,8-10,12-13,18H,2,6-7,11,14-15H2,1H3/t18-/m0/s1
InChIKeyFSSKNMJJAQJVCG-SFHVURJKSA-N
MW673.51 g/mol
LogP6.87
Rot. Bonds10

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

ethyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 166088489) has the molecular formula C30H24BrF3N4O4S and a molecular weight of 673.51 g/mol. Its IUPAC name is ethyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID166088489
Molecular FormulaC30H24BrF3N4O4S
Molecular Weight673.51 g/mol
Exact Mass672.07
IUPAC Nameethyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4cccc(OCc5ncc(Br)s5)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C30H24BrF3N4O4S/c1-2-40-30(39)17-9-22(34)29-24(10-17)38(14-18-6-7-41-18)26(37-29)11-16-8-21(33)19(12-20(16)32)23-4-3-5-27(36-23)42-15-28-35-13-25(31)43-28/h3-5,8-10,12-13,18H,2,6-7,11,14-15H2,1H3/t18-/m0/s1
InChIKeyFSSKNMJJAQJVCG-SFHVURJKSA-N
XLogP6.87
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.51
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 166088489) is ethyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-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 ethyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is CCOC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4cccc(OCc5ncc(Br)s5)n4)cc3F)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of ethyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is FSSKNMJJAQJVCG-SFHVURJKSA-N. The full InChI is InChI=1S/C30H24BrF3N4O4S/c1-2-40-30(39)17-9-22(34)29-24(10-17)38(14-18-6-7-41-18)26(37-29)11-16-8-21(33)19(12-20(16)32)23-4-3-5-27(36-23)42-15-28-35-13-25(31)43-28/h3-5,8-10,12-13,18H,2,6-7,11,14-15H2,1H3/t18-/m0/s1.
What are the key properties of ethyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
ethyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 673.51 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166088489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).