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

C37H25F2N5O4S — CID 166088705

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

2-[[4-[6-[[5-[2-(3-cyanophenyl)ethynyl]-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166088705) has the molecular formula C37H25F2N5O4S and a molecular weight of 673.70 g/mol. Its IUPAC name is 2-[[4-[6-[[5-[2-(3-cyanophenyl)ethynyl]-1,3-thiazol-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-[2-(3-cyanophenyl)ethynyl]-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166088705
• Molecular Formula: C37H25F2N5O4S
• Molecular Weight: 673.70 g/mol
• Exact Mass: 673.16
• IUPAC Name: 2-[[4-[6-[[5-[2-(3-cyanophenyl)ethynyl]-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1cccc(C#Cc2cnc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)cc4F)n3)s2)c1
• InChI: InChI=1S/C37H25F2N5O4S/c38-29-17-28(30(39)14-25(29)16-34-42-32-10-8-24(37(45)46)15-33(32)44(34)20-26-11-12-47-26)31-5-2-6-35(43-31)48-21-36-41-19-27(49-36)9-7-22-3-1-4-23(13-22)18-40/h1-6,8,10,13-15,17,19,26H,11-12,16,20-21H2,(H,45,46)/t26-/m0/s1
• InChIKey: VMPVTVQDIISLII-SANMLTNESA-N
• XLogP: 6.76
• TPSA: 123.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.70
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[5-[2-(3-cyanophenyl)ethynyl]-1,3-thiazol-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-[2-(3-cyanophenyl)ethynyl]-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166088705) is 2-[[4-[6-[[5-[2-(3-cyanophenyl)ethynyl]-1,3-thiazol-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-[2-(3-cyanophenyl)ethynyl]-1,3-thiazol-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-[2-(3-cyanophenyl)ethynyl]-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1cccc(C#Cc2cnc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)cc4F)n3)s2)c1.

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

The InChIKey is VMPVTVQDIISLII-SANMLTNESA-N. The full InChI is InChI=1S/C37H25F2N5O4S/c38-29-17-28(30(39)14-25(29)16-34-42-32-10-8-24(37(45)46)15-33(32)44(34)20-26-11-12-47-26)31-5-2-6-35(43-31)48-21-36-41-19-27(49-36)9-7-22-3-1-4-23(13-22)18-40/h1-6,8,10,13-15,17,19,26H,11-12,16,20-21H2,(H,45,46)/t26-/m0/s1.

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

2-[[4-[6-[[5-[2-(3-cyanophenyl)ethynyl]-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 673.70 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[5-[2-(3-cyanophenyl)ethynyl]-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166088705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).