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

C30H25F2N5O5 — CID 166088316

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

2-[[4-[6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166088316) has the molecular formula C30H25F2N5O5 and a molecular weight of 573.56 g/mol. Its IUPAC name is 2-[[4-[6-[(5-cyclopropyl-1,3,4-oxadiazol-2-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-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166088316
• Molecular Formula: C30H25F2N5O5
• Molecular Weight: 573.56 g/mol
• Exact Mass: 573.18
• IUPAC Name: 2-[[4-[6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5nnc(C6CC6)o5)n4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C30H25F2N5O5/c31-21-13-20(23-2-1-3-27(34-23)41-15-28-35-36-29(42-28)16-4-5-16)22(32)10-18(21)12-26-33-24-7-6-17(30(38)39)11-25(24)37(26)14-19-8-9-40-19/h1-3,6-7,10-11,13,16,19H,4-5,8-9,12,14-15H2,(H,38,39)/t19-/m0/s1
• InChIKey: MQHFNIAUJBHTBN-IBGZPJMESA-N
• XLogP: 5.29
• TPSA: 125.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.56
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(5-cyclopropyl-1,3,4-oxadiazol-2-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-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166088316) is 2-[[4-[6-[(5-cyclopropyl-1,3,4-oxadiazol-2-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-[(5-cyclopropyl-1,3,4-oxadiazol-2-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-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5nnc(C6CC6)o5)n4)cc3F)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is MQHFNIAUJBHTBN-IBGZPJMESA-N. The full InChI is InChI=1S/C30H25F2N5O5/c31-21-13-20(23-2-1-3-27(34-23)41-15-28-35-36-29(42-28)16-4-5-16)22(32)10-18(21)12-26-33-24-7-6-17(30(38)39)11-25(24)37(26)14-19-8-9-40-19/h1-3,6-7,10-11,13,16,19H,4-5,8-9,12,14-15H2,(H,38,39)/t19-/m0/s1.

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

2-[[4-[6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 573.56 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166088316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).