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

C34H27F3N4O4 — CID 155627044

IUPACethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILES[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)OCC)c(F)c5n4C[C@@H]4CCO4)cc3F)n2)c(F)c1
InChIInChI=1S/C34H27F3N4O4/c1-3-43-34(42)25-11-12-29-33(32(25)37)41(18-23-13-14-44-23)30(39-29)16-20-7-10-24(27(36)15-20)28-5-4-6-31(40-28)45-19-21-8-9-22(38-2)17-26(21)35/h4-12,15,17,23H,3,13-14,16,18-19H2,1H3/t23-/m0/s1
InChIKeyIMPSEYPWWGNLAX-QHCPKHFHSA-N
MW612.61 g/mol
LogP7.20
Rot. Bonds10

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

ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 155627044) has the molecular formula C34H27F3N4O4 and a molecular weight of 612.61 g/mol. Its IUPAC name is ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID155627044
Molecular FormulaC34H27F3N4O4
Molecular Weight612.61 g/mol
Exact Mass612.20
IUPAC Nameethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILES[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)OCC)c(F)c5n4C[C@@H]4CCO4)cc3F)n2)c(F)c1
InChIInChI=1S/C34H27F3N4O4/c1-3-43-34(42)25-11-12-29-33(32(25)37)41(18-23-13-14-44-23)30(39-29)16-20-7-10-24(27(36)15-20)28-5-4-6-31(40-28)45-19-21-8-9-22(38-2)17-26(21)35/h4-12,15,17,23H,3,13-14,16,18-19H2,1H3/t23-/m0/s1
InChIKeyIMPSEYPWWGNLAX-QHCPKHFHSA-N
XLogP7.20
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.61
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]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 ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 155627044) is ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is [C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)OCC)c(F)c5n4C[C@@H]4CCO4)cc3F)n2)c(F)c1.
What is the InChIKey of ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is IMPSEYPWWGNLAX-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H27F3N4O4/c1-3-43-34(42)25-11-12-29-33(32(25)37)41(18-23-13-14-44-23)30(39-29)16-20-7-10-24(27(36)15-20)28-5-4-6-31(40-28)45-19-21-8-9-22(38-2)17-26(21)35/h4-12,15,17,23H,3,13-14,16,18-19H2,1H3/t23-/m0/s1.
What are the key properties of ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 612.61 g/mol, XLogP of 7.20, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-2-[[3-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 155627044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).