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

C29H23BrF2N4O4S — CID 166088525

IUPACmethyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ncc(Br)s5)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C29H23BrF2N4O4S/c1-38-29(37)16-5-6-23-24(10-16)36(14-18-7-8-39-18)26(34-23)11-17-9-21(32)19(12-20(17)31)22-3-2-4-27(35-22)40-15-28-33-13-25(30)41-28/h2-6,9-10,12-13,18H,7-8,11,14-15H2,1H3/t18-/m0/s1
InChIKeyNYETZEYJGLHVQL-SFHVURJKSA-N
MW641.49 g/mol
LogP6.34
Rot. Bonds9

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

methyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 166088525) has the molecular formula C29H23BrF2N4O4S and a molecular weight of 641.49 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID166088525
Molecular FormulaC29H23BrF2N4O4S
Molecular Weight641.49 g/mol
Exact Mass640.06
IUPAC Namemethyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ncc(Br)s5)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C29H23BrF2N4O4S/c1-38-29(37)16-5-6-23-24(10-16)36(14-18-7-8-39-18)26(34-23)11-17-9-21(32)19(12-20(17)31)22-3-2-4-27(35-22)40-15-28-33-13-25(30)41-28/h2-6,9-10,12-13,18H,7-8,11,14-15H2,1H3/t18-/m0/s1
InChIKeyNYETZEYJGLHVQL-SFHVURJKSA-N
XLogP6.34
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.49
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 166088525) is methyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ncc(Br)s5)n4)cc3F)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is NYETZEYJGLHVQL-SFHVURJKSA-N. The full InChI is InChI=1S/C29H23BrF2N4O4S/c1-38-29(37)16-5-6-23-24(10-16)36(14-18-7-8-39-18)26(34-23)11-17-9-21(32)19(12-20(17)31)22-3-2-4-27(35-22)40-15-28-33-13-25(30)41-28/h2-6,9-10,12-13,18H,7-8,11,14-15H2,1H3/t18-/m0/s1.
What are the key properties of methyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-[[4-[6-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 641.49 g/mol, XLogP of 6.34, 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-[(5-bromo-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166088525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).