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

C34H35FN6O5 — CID 167020708

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

2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 167020708) has the molecular formula C34H35FN6O5 and a molecular weight of 626.69 g/mol. Its IUPAC name is 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 167020708
• Molecular Formula: C34H35FN6O5
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.27
• IUPAC Name: 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5cc6c(cnn6C6COC6)cc5F)n4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C34H35FN6O5/c35-27-12-23-15-36-41(25-19-44-20-25)30(23)14-24(27)18-46-33-3-1-2-28(38-33)21-6-9-39(10-7-21)17-32-37-29-5-4-22(34(42)43)13-31(29)40(32)16-26-8-11-45-26/h1-5,12-15,21,25-26H,6-11,16-20H2,(H,42,43)
• InChIKey: ITBHKAPRRVNUQV-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 116.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 167020708) is 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5cc6c(cnn6C6COC6)cc5F)n4)CC3)n(CC3CCO3)c2c1.

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

The InChIKey is ITBHKAPRRVNUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O5/c35-27-12-23-15-36-41(25-19-44-20-25)30(23)14-24(27)18-46-33-3-1-2-28(38-33)21-6-9-39(10-7-21)17-32-37-29-5-4-22(34(42)43)13-31(29)40(32)16-26-8-11-45-26/h1-5,12-15,21,25-26H,6-11,16-20H2,(H,42,43).

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

2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 626.69 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167020708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).