2-[[4-[6-[(2-carbamoyl-1,3-thiazol-4-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C29H23F2N5O5S — CID 166088358

About 2-[[4-[6-[(2-carbamoyl-1,3-thiazol-4-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(2-carbamoyl-1,3-thiazol-4-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166088358) has the molecular formula C29H23F2N5O5S and a molecular weight of 591.60 g/mol. Its IUPAC name is 2-[[4-[6-[(2-carbamoyl-1,3-thiazol-4-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(2-carbamoyl-1,3-thiazol-4-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166088358
• Molecular Formula: C29H23F2N5O5S
• Molecular Weight: 591.60 g/mol
• Exact Mass: 591.14
• IUPAC Name: 2-[[4-[6-[(2-carbamoyl-1,3-thiazol-4-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: NC(=O)c1nc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)n2)cs1
• InChI: InChI=1S/C29H23F2N5O5S/c30-20-11-19(22-2-1-3-26(35-22)41-13-17-14-42-28(33-17)27(32)37)21(31)8-16(20)10-25-34-23-5-4-15(29(38)39)9-24(23)36(25)12-18-6-7-40-18/h1-5,8-9,11,14,18H,6-7,10,12-13H2,(H2,32,37)(H,38,39)/t18-/m0/s1
• InChIKey: FDXPZXKROKNHGK-SFHVURJKSA-N
• XLogP: 4.59
• TPSA: 142.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.60
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(2-carbamoyl-1,3-thiazol-4-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166088358) is 2-[[4-[6-[(2-carbamoyl-1,3-thiazol-4-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[(2-carbamoyl-1,3-thiazol-4-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is NC(=O)c1nc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)n2)cs1.

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

The InChIKey is FDXPZXKROKNHGK-SFHVURJKSA-N. The full InChI is InChI=1S/C29H23F2N5O5S/c30-20-11-19(22-2-1-3-26(35-22)41-13-17-14-42-28(33-17)27(32)37)21(31)8-16(20)10-25-34-23-5-4-15(29(38)39)9-24(23)36(25)12-18-6-7-40-18/h1-5,8-9,11,14,18H,6-7,10,12-13H2,(H2,32,37)(H,38,39)/t18-/m0/s1.

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

2-[[4-[6-[(2-carbamoyl-1,3-thiazol-4-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 591.60 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(2-carbamoyl-1,3-thiazol-4-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166088358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).