2-[[4-[6-[[2-fluoro-4-[1-(oxetan-3-yl)triazol-4-yl]phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C35H36FN7O5 — CID 174204240

About 2-[[4-[6-[[2-fluoro-4-[1-(oxetan-3-yl)triazol-4-yl]phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[[2-fluoro-4-[1-(oxetan-3-yl)triazol-4-yl]phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 174204240) has the molecular formula C35H36FN7O5 and a molecular weight of 653.72 g/mol. Its IUPAC name is 2-[[4-[6-[[2-fluoro-4-[1-(oxetan-3-yl)triazol-4-yl]phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[2-fluoro-4-[1-(oxetan-3-yl)triazol-4-yl]phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 174204240
• Molecular Formula: C35H36FN7O5
• Molecular Weight: 653.72 g/mol
• Exact Mass: 653.28
• IUPAC Name: 2-[[4-[6-[[2-fluoro-4-[1-(oxetan-3-yl)triazol-4-yl]phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(-c6cn(C7COC7)nn6)cc5F)n4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C35H36FN7O5/c36-28-14-23(31-17-43(40-39-31)26-20-46-21-26)4-5-25(28)19-48-34-3-1-2-29(38-34)22-8-11-41(12-9-22)18-33-37-30-7-6-24(35(44)45)15-32(30)42(33)16-27-10-13-47-27/h1-7,14-15,17,22,26-27H,8-13,16,18-21H2,(H,44,45)
• InChIKey: HBGDQFDGNVRPHA-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 129.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.72
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[2-fluoro-4-[1-(oxetan-3-yl)triazol-4-yl]phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[[2-fluoro-4-[1-(oxetan-3-yl)triazol-4-yl]phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 174204240) is 2-[[4-[6-[[2-fluoro-4-[1-(oxetan-3-yl)triazol-4-yl]phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[[2-fluoro-4-[1-(oxetan-3-yl)triazol-4-yl]phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[[2-fluoro-4-[1-(oxetan-3-yl)triazol-4-yl]phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(-c6cn(C7COC7)nn6)cc5F)n4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of 2-[[4-[6-[[2-fluoro-4-[1-(oxetan-3-yl)triazol-4-yl]phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is HBGDQFDGNVRPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN7O5/c36-28-14-23(31-17-43(40-39-31)26-20-46-21-26)4-5-25(28)19-48-34-3-1-2-29(38-34)22-8-11-41(12-9-22)18-33-37-30-7-6-24(35(44)45)15-32(30)42(33)16-27-10-13-47-27/h1-7,14-15,17,22,26-27H,8-13,16,18-21H2,(H,44,45).

What are the key properties of 2-[[4-[6-[[2-fluoro-4-[1-(oxetan-3-yl)triazol-4-yl]phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[[2-fluoro-4-[1-(oxetan-3-yl)triazol-4-yl]phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 653.72 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[2-fluoro-4-[1-(oxetan-3-yl)triazol-4-yl]phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174204240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).