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

C33H34FN5O4 — CID 163230755

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

2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 163230755) has the molecular formula C33H34FN5O4 and a molecular weight of 583.66 g/mol. Its IUPAC name is 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 163230755
• Molecular Formula: C33H34FN5O4
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.26
• IUPAC Name: 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: Cn1ncc2ccc(COc3cc(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5CC5CCO5)CC4)ccc3F)cc21
• InChI: InChI=1S/C33H34FN5O4/c1-37-29-14-21(2-3-25(29)17-35-37)20-43-31-16-23(4-6-27(31)34)22-8-11-38(12-9-22)19-32-36-28-7-5-24(33(40)41)15-30(28)39(32)18-26-10-13-42-26/h2-7,14-17,22,26H,8-13,18-20H2,1H3,(H,40,41)
• InChIKey: GDLVJXFPGRIUNL-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 94.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 163230755) is 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is Cn1ncc2ccc(COc3cc(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5CC5CCO5)CC4)ccc3F)cc21.

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

The InChIKey is GDLVJXFPGRIUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O4/c1-37-29-14-21(2-3-25(29)17-35-37)20-43-31-16-23(4-6-27(31)34)22-8-11-38(12-9-22)19-32-36-28-7-5-24(33(40)41)15-30(28)39(32)18-26-10-13-42-26/h2-7,14-17,22,26H,8-13,18-20H2,1H3,(H,40,41).

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

2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 583.66 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163230755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).