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

C37H40FN5O4 — CID 155612997

IUPACtert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,3-dimethyl-2,6-dihydropyridin-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(C)C)n2)c(F)c1
InChIInChI=1S/C37H40FN5O4/c1-36(2,3)47-35(44)24-11-13-31-32(18-24)43(20-27-15-17-45-27)33(40-31)21-42-16-14-28(37(4,5)23-42)30-8-7-9-34(41-30)46-22-25-10-12-26(39-6)19-29(25)38/h7-14,18-19,27H,15-17,20-23H2,1-5H3/t27-/m0/s1
InChIKeyCKMGOILFCOKQLO-MHZLTWQESA-N
MW637.76 g/mol
LogP7.37
Rot. Bonds9

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

tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,3-dimethyl-2,6-dihydropyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 155612997) has the molecular formula C37H40FN5O4 and a molecular weight of 637.76 g/mol. Its IUPAC name is tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,3-dimethyl-2,6-dihydropyridin-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]-3,3-dimethyl-2,6-dihydropyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID155612997
Molecular FormulaC37H40FN5O4
Molecular Weight637.76 g/mol
Exact Mass637.31
IUPAC Nametert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,3-dimethyl-2,6-dihydropyridin-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(C)C)n2)c(F)c1
InChIInChI=1S/C37H40FN5O4/c1-36(2,3)47-35(44)24-11-13-31-32(18-24)43(20-27-15-17-45-27)33(40-31)21-42-16-14-28(37(4,5)23-42)30-8-7-9-34(41-30)46-22-25-10-12-26(39-6)19-29(25)38/h7-14,18-19,27H,15-17,20-23H2,1-5H3/t27-/m0/s1
InChIKeyCKMGOILFCOKQLO-MHZLTWQESA-N
XLogP7.37
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 57.37
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]-3,3-dimethyl-2,6-dihydropyridin-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]-3,3-dimethyl-2,6-dihydropyridin-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]-3,3-dimethyl-2,6-dihydropyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 155612997) is tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,3-dimethyl-2,6-dihydropyridin-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]-3,3-dimethyl-2,6-dihydropyridin-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]-3,3-dimethyl-2,6-dihydropyridin-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(C)C)n2)c(F)c1.
What is the InChIKey of tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,3-dimethyl-2,6-dihydropyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is CKMGOILFCOKQLO-MHZLTWQESA-N. The full InChI is InChI=1S/C37H40FN5O4/c1-36(2,3)47-35(44)24-11-13-31-32(18-24)43(20-27-15-17-45-27)33(40-31)21-42-16-14-28(37(4,5)23-42)30-8-7-9-34(41-30)46-22-25-10-12-26(39-6)19-29(25)38/h7-14,18-19,27H,15-17,20-23H2,1-5H3/t27-/m0/s1.
What are the key properties of tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,3-dimethyl-2,6-dihydropyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
tert-butyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,3-dimethyl-2,6-dihydropyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 637.76 g/mol, XLogP of 7.37, 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]-3,3-dimethyl-2,6-dihydropyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 155612997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).