ethyl 4-fluoro-2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C33H33F2N5O4 — CID 155642485

IUPACethyl 4-fluoro-2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILES[C-]#[N+]c1ccc(COc2cccc(N3CCC(Cc4nc5ccc(C(=O)OCC)c(F)c5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C33H33F2N5O4/c1-3-42-33(41)25-9-10-27-32(31(25)35)40(19-24-13-16-43-24)29(37-27)17-21-11-14-39(15-12-21)28-5-4-6-30(38-28)44-20-22-7-8-23(36-2)18-26(22)34/h4-10,18,21,24H,3,11-17,19-20H2,1H3/t24-/m0/s1
InChIKeyXZHWSKQHDBQMRL-DEOSSOPVSA-N
MW601.65 g/mol
LogP6.26
Rot. Bonds10

About ethyl 4-fluoro-2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

ethyl 4-fluoro-2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 155642485) has the molecular formula C33H33F2N5O4 and a molecular weight of 601.65 g/mol. Its IUPAC name is ethyl 4-fluoro-2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID155642485
Molecular FormulaC33H33F2N5O4
Molecular Weight601.65 g/mol
Exact Mass601.25
IUPAC Nameethyl 4-fluoro-2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILES[C-]#[N+]c1ccc(COc2cccc(N3CCC(Cc4nc5ccc(C(=O)OCC)c(F)c5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C33H33F2N5O4/c1-3-42-33(41)25-9-10-27-32(31(25)35)40(19-24-13-16-43-24)29(37-27)17-21-11-14-39(15-12-21)28-5-4-6-30(38-28)44-20-22-7-8-23(36-2)18-26(22)34/h4-10,18,21,24H,3,11-17,19-20H2,1H3/t24-/m0/s1
InChIKeyXZHWSKQHDBQMRL-DEOSSOPVSA-N
XLogP6.26
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-fluoro-2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]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-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 4-fluoro-2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 155642485) is ethyl 4-fluoro-2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 4-fluoro-2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is [C-]#[N+]c1ccc(COc2cccc(N3CCC(Cc4nc5ccc(C(=O)OCC)c(F)c5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.
What is the InChIKey of ethyl 4-fluoro-2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is XZHWSKQHDBQMRL-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H33F2N5O4/c1-3-42-33(41)25-9-10-27-32(31(25)35)40(19-24-13-16-43-24)29(37-27)17-21-11-14-39(15-12-21)28-5-4-6-30(38-28)44-20-22-7-8-23(36-2)18-26(22)34/h4-10,18,21,24H,3,11-17,19-20H2,1H3/t24-/m0/s1.
What are the key properties of ethyl 4-fluoro-2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
ethyl 4-fluoro-2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 601.65 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 155642485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).