tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C35H36FN5O4 — CID 155613001

IUPACtert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILES[C-]#[N+]c1ccc(COc2cccc(C3=CCN(Cc4nc5ccc(C(=O)OC(C)(C)C)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C35H36FN5O4/c1-35(2,3)45-34(42)24-9-11-30-31(18-24)41(20-27-14-17-43-27)32(38-30)21-40-15-12-23(13-16-40)29-6-5-7-33(39-29)44-22-25-8-10-26(37-4)19-28(25)36/h5-12,18-19,27H,13-17,20-22H2,1-3H3/t27-/m0/s1
InChIKeyCTDUJDOQTAOYLC-MHZLTWQESA-N
MW609.70 g/mol
LogP6.73
Rot. Bonds9

About tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 155613001) has the molecular formula C35H36FN5O4 and a molecular weight of 609.70 g/mol. Its IUPAC name is tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID155613001
Molecular FormulaC35H36FN5O4
Molecular Weight609.70 g/mol
Exact Mass609.28
IUPAC Nametert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILES[C-]#[N+]c1ccc(COc2cccc(C3=CCN(Cc4nc5ccc(C(=O)OC(C)(C)C)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C35H36FN5O4/c1-35(2,3)45-34(42)24-9-11-30-31(18-24)41(20-27-14-17-43-27)32(38-30)21-40-15-12-23(13-16-40)29-6-5-7-33(39-29)44-22-25-8-10-26(37-4)19-28(25)36/h5-12,18-19,27H,13-17,20-22H2,1-3H3/t27-/m0/s1
InChIKeyCTDUJDOQTAOYLC-MHZLTWQESA-N
XLogP6.73
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-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 tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 155613001) is tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is [C-]#[N+]c1ccc(COc2cccc(C3=CCN(Cc4nc5ccc(C(=O)OC(C)(C)C)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.
What is the InChIKey of tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is CTDUJDOQTAOYLC-MHZLTWQESA-N. The full InChI is InChI=1S/C35H36FN5O4/c1-35(2,3)45-34(42)24-9-11-30-31(18-24)41(20-27-14-17-43-27)32(38-30)21-40-15-12-23(13-16-40)29-6-5-7-33(39-29)44-22-25-8-10-26(37-4)19-28(25)36/h5-12,18-19,27H,13-17,20-22H2,1-3H3/t27-/m0/s1.
What are the key properties of tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 609.70 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 155613001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).