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

C29H23BrF2N4O4S — CID 166088224

About methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-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]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 166088224) has the molecular formula C29H23BrF2N4O4S and a molecular weight of 641.49 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 166088224
• Molecular Formula: C29H23BrF2N4O4S
• Molecular Weight: 641.49 g/mol
• Exact Mass: 640.06
• IUPAC Name: methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5cnc(Br)s5)n4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C29H23BrF2N4O4S/c1-38-28(37)16-5-6-24-25(10-16)36(14-18-7-8-39-18)26(34-24)11-17-9-22(32)20(12-21(17)31)23-3-2-4-27(35-23)40-15-19-13-33-29(30)41-19/h2-6,9-10,12-13,18H,7-8,11,14-15H2,1H3/t18-/m0/s1
• InChIKey: HINJKKSMXUCITR-SFHVURJKSA-N
• XLogP: 6.34
• TPSA: 88.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.49
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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]-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]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 166088224) is methyl 2-[[4-[6-[(2-bromo-1,3-thiazol-5-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-[(2-bromo-1,3-thiazol-5-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-[(2-bromo-1,3-thiazol-5-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(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]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is HINJKKSMXUCITR-SFHVURJKSA-N. The full InChI is InChI=1S/C29H23BrF2N4O4S/c1-38-28(37)16-5-6-24-25(10-16)36(14-18-7-8-39-18)26(34-24)11-17-9-22(32)20(12-21(17)31)23-3-2-4-27(35-23)40-15-19-13-33-29(30)41-19/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-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-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]-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-[(2-bromo-1,3-thiazol-5-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166088224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).