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

C34H39FN4O4 — CID 174198745

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

methyl 2-[[4-[[6-[(6-fluoro-3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 174198745) has the molecular formula C34H39FN4O4 and a molecular weight of 586.71 g/mol. Its IUPAC name is methyl 2-[[4-[[6-[(6-fluoro-3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[6-[(6-fluoro-3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 174198745
• Molecular Formula: C34H39FN4O4
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.30
• IUPAC Name: methyl 2-[[4-[[6-[(6-fluoro-3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: C=C1C=C(F)C(COc2cccc(CC3CCN(Cc4nc5ccc(C(=O)OC)cc5n4C[C@@H]4CCO4)CC3)n2)=CC1C
• InChI: InChI=1S/C34H39FN4O4/c1-22-15-26(29(35)16-23(22)2)21-43-33-6-4-5-27(36-33)17-24-9-12-38(13-10-24)20-32-37-30-8-7-25(34(40)41-3)18-31(30)39(32)19-28-11-14-42-28/h4-8,15-16,18,22,24,28H,2,9-14,17,19-21H2,1,3H3/t22?,28-/m0/s1
• InChIKey: LILIJVHKYBULJW-WNWQKLGWSA-N
• XLogP: 5.83
• TPSA: 78.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[6-[(6-fluoro-3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[[6-[(6-fluoro-3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 174198745) is methyl 2-[[4-[[6-[(6-fluoro-3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[[6-[(6-fluoro-3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[[6-[(6-fluoro-3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is C=C1C=C(F)C(COc2cccc(CC3CCN(Cc4nc5ccc(C(=O)OC)cc5n4C[C@@H]4CCO4)CC3)n2)=CC1C.

What is the InChIKey of methyl 2-[[4-[[6-[(6-fluoro-3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is LILIJVHKYBULJW-WNWQKLGWSA-N. The full InChI is InChI=1S/C34H39FN4O4/c1-22-15-26(29(35)16-23(22)2)21-43-33-6-4-5-27(36-33)17-24-9-12-38(13-10-24)20-32-37-30-8-7-25(34(40)41-3)18-31(30)39(32)19-28-11-14-42-28/h4-8,15-16,18,22,24,28H,2,9-14,17,19-21H2,1,3H3/t22?,28-/m0/s1.

What are the key properties of methyl 2-[[4-[[6-[(6-fluoro-3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[[4-[[6-[(6-fluoro-3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 586.71 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[6-[(6-fluoro-3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 174198745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).