ethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C34H27F3N4O4 — CID 155208593

IUPACethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)c(F)c3)n(C[C@@H]3CCO3)c2c1F
InChIInChI=1S/C34H27F3N4O4/c1-2-43-34(42)25-10-11-29-33(32(25)37)41(18-23-12-13-44-23)30(39-29)16-20-7-9-24(27(36)14-20)28-4-3-5-31(40-28)45-19-22-8-6-21(17-38)15-26(22)35/h3-11,14-15,23H,2,12-13,16,18-19H2,1H3/t23-/m0/s1
InChIKeyWPLJZLIJYOFSAT-QHCPKHFHSA-N
MW612.61 g/mol
LogP6.52
Rot. Bonds10

About ethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

ethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 155208593) has the molecular formula C34H27F3N4O4 and a molecular weight of 612.61 g/mol. Its IUPAC name is ethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID155208593
Molecular FormulaC34H27F3N4O4
Molecular Weight612.61 g/mol
Exact Mass612.20
IUPAC Nameethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)c(F)c3)n(C[C@@H]3CCO3)c2c1F
InChIInChI=1S/C34H27F3N4O4/c1-2-43-34(42)25-10-11-29-33(32(25)37)41(18-23-12-13-44-23)30(39-29)16-20-7-9-24(27(36)14-20)28-4-3-5-31(40-28)45-19-22-8-6-21(17-38)15-26(22)35/h3-11,14-15,23H,2,12-13,16,18-19H2,1H3/t23-/m0/s1
InChIKeyWPLJZLIJYOFSAT-QHCPKHFHSA-N
XLogP6.52
TPSA99.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.61
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-4-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-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 155208593) is ethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)c(F)c3)n(C[C@@H]3CCO3)c2c1F.
What is the InChIKey of ethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is WPLJZLIJYOFSAT-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H27F3N4O4/c1-2-43-34(42)25-10-11-29-33(32(25)37)41(18-23-12-13-44-23)30(39-29)16-20-7-9-24(27(36)14-20)28-4-3-5-31(40-28)45-19-22-8-6-21(17-38)15-26(22)35/h3-11,14-15,23H,2,12-13,16,18-19H2,1H3/t23-/m0/s1.
What are the key properties of ethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
ethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 612.61 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 155208593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).