3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid

C60H52F6N10O10S2 — CID 170345165

About 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid

3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 170345165) has the molecular formula C60H52F6N10O10S2 and a molecular weight of 1251.26 g/mol. Its IUPAC name is 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 170345165
• Molecular Formula: C60H52F6N10O10S2
• Molecular Weight: 1251.26 g/mol
• Exact Mass: 1250.32
• IUPAC Name: 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COc1nnc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C4COCC4(C)C)c(F)c3F)n2)s1.COc1nnc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C4COCC4(C)C)c(F)c3F)n2)s1
• InChI: InChI=1S/2C30H26F3N5O5S/c2*1-30(2)14-42-12-22(30)38-21-9-15(28(39)40)7-8-20(21)34-23(38)11-16-18(31)10-17(27(33)26(16)32)19-5-4-6-24(35-19)43-13-25-36-37-29(41-3)44-25/h2*4-10,22H,11-14H2,1-3H3,(H,39,40)
• InChIKey: ZMXVEJRZJLFPRV-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 242.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.26
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid (CID 170345165) is 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid is COc1nnc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C4COCC4(C)C)c(F)c3F)n2)s1.COc1nnc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C4COCC4(C)C)c(F)c3F)n2)s1.

What is the InChIKey of 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is ZMXVEJRZJLFPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H26F3N5O5S/c2*1-30(2)14-42-12-22(30)38-21-9-15(28(39)40)7-8-20(21)34-23(38)11-16-18(31)10-17(27(33)26(16)32)19-5-4-6-24(35-19)43-13-25-36-37-29(41-3)44-25/h2*4-10,22H,11-14H2,1-3H3,(H,39,40).

What are the key properties of 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?

3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 1251.26 g/mol, XLogP of 11.68, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170345165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).