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

C34H37FN6O5 — CID 167020746

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

4-fluoro-2-[[4-[6-[[1-(2-methoxyethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 167020746) has the molecular formula C34H37FN6O5 and a molecular weight of 628.71 g/mol. Its IUPAC name is 4-fluoro-2-[[4-[6-[[1-(2-methoxyethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-fluoro-2-[[4-[6-[[1-(2-methoxyethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 167020746
• Molecular Formula: C34H37FN6O5
• Molecular Weight: 628.71 g/mol
• Exact Mass: 628.28
• IUPAC Name: 4-fluoro-2-[[4-[6-[[1-(2-methoxyethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COCCn1ncc2ccc(COc3cccc(C4CCN(Cc5nc6ccc(C(=O)O)c(F)c6n5C[C@@H]5CCO5)CC4)n3)cc21
• InChI: InChI=1S/C34H37FN6O5/c1-44-16-14-41-29-17-22(5-6-24(29)18-36-41)21-46-31-4-2-3-27(38-31)23-9-12-39(13-10-23)20-30-37-28-8-7-26(34(42)43)32(35)33(28)40(30)19-25-11-15-45-25/h2-8,17-18,23,25H,9-16,19-21H2,1H3,(H,42,43)/t25-/m0/s1
• InChIKey: POLKLWRFOTWKKP-VWLOTQADSA-N
• XLogP: 5.01
• TPSA: 116.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.71
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-2-[[4-[6-[[1-(2-methoxyethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 167020746) is 4-fluoro-2-[[4-[6-[[1-(2-methoxyethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 4-fluoro-2-[[4-[6-[[1-(2-methoxyethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is COCCn1ncc2ccc(COc3cccc(C4CCN(Cc5nc6ccc(C(=O)O)c(F)c6n5C[C@@H]5CCO5)CC4)n3)cc21.

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

The InChIKey is POLKLWRFOTWKKP-VWLOTQADSA-N. The full InChI is InChI=1S/C34H37FN6O5/c1-44-16-14-41-29-17-22(5-6-24(29)18-36-41)21-46-31-4-2-3-27(38-31)23-9-12-39(13-10-23)20-30-37-28-8-7-26(34(42)43)32(35)33(28)40(30)19-25-11-15-45-25/h2-8,17-18,23,25H,9-16,19-21H2,1H3,(H,42,43)/t25-/m0/s1.

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

4-fluoro-2-[[4-[6-[[1-(2-methoxyethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 628.71 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[[4-[6-[[1-(2-methoxyethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167020746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).