2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C29H23ClFN5O5 — CID 164520171

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 164520171) has the molecular formula C29H23ClFN5O5 and a molecular weight of 575.98 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164520171
• Molecular Formula: C29H23ClFN5O5
• Molecular Weight: 575.98 g/mol
• Exact Mass: 575.14
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cn3ncc(-c4cccc(OCc5ccc(Cl)cc5F)n4)cc3=O)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C29H23ClFN5O5/c30-20-6-4-18(22(31)12-20)16-41-27-3-1-2-23(34-27)19-11-28(37)36(32-13-19)15-26-33-24-7-5-17(29(38)39)10-25(24)35(26)14-21-8-9-40-21/h1-7,10-13,21H,8-9,14-16H2,(H,38,39)/t21-/m0/s1
• InChIKey: ILADYASHKLDGER-NRFANRHFSA-N
• XLogP: 4.56
• TPSA: 121.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.98
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 164520171) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cn3ncc(-c4cccc(OCc5ccc(Cl)cc5F)n4)cc3=O)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is ILADYASHKLDGER-NRFANRHFSA-N. The full InChI is InChI=1S/C29H23ClFN5O5/c30-20-6-4-18(22(31)12-20)16-41-27-3-1-2-23(34-27)19-11-28(37)36(32-13-19)15-26-33-24-7-5-17(29(38)39)10-25(24)35(26)14-21-8-9-40-21/h1-7,10-13,21H,8-9,14-16H2,(H,38,39)/t21-/m0/s1.

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 575.98 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-oxopyridazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164520171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).