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

C31H30FN5O5 — CID 163230893

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

2-[[4-[6-[(5-fluoro-1,3-benzoxazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 163230893) has the molecular formula C31H30FN5O5 and a molecular weight of 571.61 g/mol. Its IUPAC name is 2-[[4-[6-[(5-fluoro-1,3-benzoxazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(5-fluoro-1,3-benzoxazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 163230893
• Molecular Formula: C31H30FN5O5
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.22
• IUPAC Name: 2-[[4-[6-[(5-fluoro-1,3-benzoxazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5nc6cc(F)ccc6o5)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C31H30FN5O5/c32-21-5-7-27-25(15-21)35-30(42-27)18-41-29-3-1-2-23(34-29)19-8-11-36(12-9-19)17-28-33-24-6-4-20(31(38)39)14-26(24)37(28)16-22-10-13-40-22/h1-7,14-15,19,22H,8-13,16-18H2,(H,38,39)/t22-/m0/s1
• InChIKey: TYXTWAAMLCKGEG-QFIPXVFZSA-N
• XLogP: 5.16
• TPSA: 115.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(5-fluoro-1,3-benzoxazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 163230893) is 2-[[4-[6-[(5-fluoro-1,3-benzoxazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[(5-fluoro-1,3-benzoxazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5nc6cc(F)ccc6o5)n4)CC3)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is TYXTWAAMLCKGEG-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H30FN5O5/c32-21-5-7-27-25(15-21)35-30(42-27)18-41-29-3-1-2-23(34-29)19-8-11-36(12-9-19)17-28-33-24-6-4-20(31(38)39)14-26(24)37(28)16-22-10-13-40-22/h1-7,14-15,19,22H,8-13,16-18H2,(H,38,39)/t22-/m0/s1.

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

2-[[4-[6-[(5-fluoro-1,3-benzoxazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 571.61 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(5-fluoro-1,3-benzoxazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163230893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).