ethyl 2-[[2,5-difluoro-4-(5-fluoro-6-oxo-1H-pyridin-2-yl)phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C26H21F4N3O4 — CID 166089267

IUPACethyl 2-[[2,5-difluoro-4-(5-fluoro-6-oxo-1H-pyridin-2-yl)phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4ccc(F)c(=O)[nH]4)cc3F)n(CC3CCO3)c2c1
InChIInChI=1S/C26H21F4N3O4/c1-2-36-26(35)14-8-20(30)24-22(9-14)33(12-15-5-6-37-15)23(32-24)10-13-7-19(29)16(11-18(13)28)21-4-3-17(27)25(34)31-21/h3-4,7-9,11,15H,2,5-6,10,12H2,1H3,(H,31,34)
InChIKeyVBNZOXNCUZRNKZ-UHFFFAOYSA-N
MW515.46 g/mol
LogP4.50
Rot. Bonds7

About ethyl 2-[[2,5-difluoro-4-(5-fluoro-6-oxo-1H-pyridin-2-yl)phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

ethyl 2-[[2,5-difluoro-4-(5-fluoro-6-oxo-1H-pyridin-2-yl)phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 166089267) has the molecular formula C26H21F4N3O4 and a molecular weight of 515.46 g/mol. Its IUPAC name is ethyl 2-[[2,5-difluoro-4-(5-fluoro-6-oxo-1H-pyridin-2-yl)phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2,5-difluoro-4-(5-fluoro-6-oxo-1H-pyridin-2-yl)phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
PubChem CID166089267
Molecular FormulaC26H21F4N3O4
Molecular Weight515.46 g/mol
Exact Mass515.15
IUPAC Nameethyl 2-[[2,5-difluoro-4-(5-fluoro-6-oxo-1H-pyridin-2-yl)phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4ccc(F)c(=O)[nH]4)cc3F)n(CC3CCO3)c2c1
InChIInChI=1S/C26H21F4N3O4/c1-2-36-26(35)14-8-20(30)24-22(9-14)33(12-15-5-6-37-15)23(32-24)10-13-7-19(29)16(11-18(13)28)21-4-3-17(27)25(34)31-21/h3-4,7-9,11,15H,2,5-6,10,12H2,1H3,(H,31,34)
InChIKeyVBNZOXNCUZRNKZ-UHFFFAOYSA-N
XLogP4.50
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2,5-difluoro-4-(5-fluoro-6-oxo-1H-pyridin-2-yl)phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2,5-difluoro-4-(5-fluoro-6-oxo-1H-pyridin-2-yl)phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 166089267) is ethyl 2-[[2,5-difluoro-4-(5-fluoro-6-oxo-1H-pyridin-2-yl)phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2,5-difluoro-4-(5-fluoro-6-oxo-1H-pyridin-2-yl)phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2,5-difluoro-4-(5-fluoro-6-oxo-1H-pyridin-2-yl)phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is CCOC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4ccc(F)c(=O)[nH]4)cc3F)n(CC3CCO3)c2c1.
What is the InChIKey of ethyl 2-[[2,5-difluoro-4-(5-fluoro-6-oxo-1H-pyridin-2-yl)phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is VBNZOXNCUZRNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O4/c1-2-36-26(35)14-8-20(30)24-22(9-14)33(12-15-5-6-37-15)23(32-24)10-13-7-19(29)16(11-18(13)28)21-4-3-17(27)25(34)31-21/h3-4,7-9,11,15H,2,5-6,10,12H2,1H3,(H,31,34).
What are the key properties of ethyl 2-[[2,5-difluoro-4-(5-fluoro-6-oxo-1H-pyridin-2-yl)phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
ethyl 2-[[2,5-difluoro-4-(5-fluoro-6-oxo-1H-pyridin-2-yl)phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 515.46 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2,5-difluoro-4-(5-fluoro-6-oxo-1H-pyridin-2-yl)phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 166089267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).