methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C36H35FN4O4 — CID 151312367

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

methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 151312367) has the molecular formula C36H35FN4O4 and a molecular weight of 606.70 g/mol. Its IUPAC name is methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 151312367
• Molecular Formula: C36H35FN4O4
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.26
• IUPAC Name: methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(C#CC6CC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C36H35FN4O4/c1-43-36(42)27-11-12-32-33(20-27)41(21-29-15-18-44-29)34(38-32)22-40-16-13-26(14-17-40)31-3-2-4-35(39-31)45-23-28-10-9-25(19-30(28)37)8-7-24-5-6-24/h2-4,9-13,19-20,24,29H,5-6,14-18,21-23H2,1H3/t29-/m0/s1
• InChIKey: OERVDUUGYVBFNC-LJAQVGFWSA-N
• XLogP: 5.78
• TPSA: 78.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 151312367) is methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]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 methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(C#CC6CC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is OERVDUUGYVBFNC-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H35FN4O4/c1-43-36(42)27-11-12-32-33(20-27)41(21-29-15-18-44-29)34(38-32)22-40-16-13-26(14-17-40)31-3-2-4-35(39-31)45-23-28-10-9-25(19-30(28)37)8-7-24-5-6-24/h2-4,9-13,19-20,24,29H,5-6,14-18,21-23H2,1H3/t29-/m0/s1.

What are the key properties of methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]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 606.70 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]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 151312367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).