methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluoro-5-methylphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C36H39FN4O5 — CID 167016036

About methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluoro-5-methylphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluoro-5-methylphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 167016036) has the molecular formula C36H39FN4O5 and a molecular weight of 626.73 g/mol. Its IUPAC name is methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluoro-5-methylphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluoro-5-methylphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 167016036
• Molecular Formula: C36H39FN4O5
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.29
• IUPAC Name: methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluoro-5-methylphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5cc(C)c(C(=O)C6CC6)cc5F)n4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C36H39FN4O5/c1-22-16-26(29(37)18-28(22)35(42)24-6-7-24)21-46-34-5-3-4-30(39-34)23-10-13-40(14-11-23)20-33-38-31-9-8-25(36(43)44-2)17-32(31)41(33)19-27-12-15-45-27/h3-5,8-9,16-18,23-24,27H,6-7,10-15,19-21H2,1-2H3
• InChIKey: SDWNLEKDEZGVAO-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 95.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluoro-5-methylphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluoro-5-methylphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 167016036) is methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluoro-5-methylphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluoro-5-methylphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluoro-5-methylphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5cc(C)c(C(=O)C6CC6)cc5F)n4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluoro-5-methylphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is SDWNLEKDEZGVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN4O5/c1-22-16-26(29(37)18-28(22)35(42)24-6-7-24)21-46-34-5-3-4-30(39-34)23-10-13-40(14-11-23)20-33-38-31-9-8-25(36(43)44-2)17-32(31)41(33)19-27-12-15-45-27/h3-5,8-9,16-18,23-24,27H,6-7,10-15,19-21H2,1-2H3.

What are the key properties of methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluoro-5-methylphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluoro-5-methylphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 626.73 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluoro-5-methylphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 167016036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).