2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]spiro[2.5]octan-2-yl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid

C33H33ClFN3O4 — CID 178098806

About 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]spiro[2.5]octan-2-yl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]spiro[2.5]octan-2-yl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 178098806) has the molecular formula C33H33ClFN3O4 and a molecular weight of 590.10 g/mol. Its IUPAC name is 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]spiro[2.5]octan-2-yl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]spiro[2.5]octan-2-yl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 178098806
• Molecular Formula: C33H33ClFN3O4
• Molecular Weight: 590.10 g/mol
• Exact Mass: 589.21
• IUPAC Name: 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]spiro[2.5]octan-2-yl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(C3CC34CCC(c3cccc(OCc5ccc(Cl)cc5F)n3)CC4)n(CC3CCCO3)c2c1
• InChI: InChI=1S/C33H33ClFN3O4/c34-23-8-6-22(26(35)16-23)19-42-30-5-1-4-27(36-30)20-10-12-33(13-11-20)17-25(33)31-37-28-9-7-21(32(39)40)15-29(28)38(31)18-24-3-2-14-41-24/h1,4-9,15-16,20,24-25H,2-3,10-14,17-19H2,(H,39,40)
• InChIKey: XCMJVMWPCDSOLK-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.10
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]spiro[2.5]octan-2-yl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]spiro[2.5]octan-2-yl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 178098806) is 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]spiro[2.5]octan-2-yl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]spiro[2.5]octan-2-yl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]spiro[2.5]octan-2-yl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(C3CC34CCC(c3cccc(OCc5ccc(Cl)cc5F)n3)CC4)n(CC3CCCO3)c2c1.

What is the InChIKey of 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]spiro[2.5]octan-2-yl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is XCMJVMWPCDSOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN3O4/c34-23-8-6-22(26(35)16-23)19-42-30-5-1-4-27(36-30)20-10-12-33(13-11-20)17-25(33)31-37-28-9-7-21(32(39)40)15-29(28)38(31)18-24-3-2-14-41-24/h1,4-9,15-16,20,24-25H,2-3,10-14,17-19H2,(H,39,40).

What are the key properties of 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]spiro[2.5]octan-2-yl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]spiro[2.5]octan-2-yl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 590.10 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]spiro[2.5]octan-2-yl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 178098806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).