2-[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-b]pyridine-5-carboxylic acid

C21H18F5N3O4 — CID 177218288

About 2-[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-b]pyridine-5-carboxylic acid

2-[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 177218288) has the molecular formula C21H18F5N3O4 and a molecular weight of 471.38 g/mol. Its IUPAC name is 2-[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 177218288
• Molecular Formula: C21H18F5N3O4
• Molecular Weight: 471.38 g/mol
• Exact Mass: 471.12
• IUPAC Name: 2-[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: COc1c([C@H]2C(c3nc4nc(C(=O)O)ccc4[nH]3)O[C@@](C)(C(F)(F)F)C2C)ccc(F)c1F
• InChI: InChI=1S/C21H18F5N3O4/c1-8-13(9-4-5-10(22)14(23)15(9)32-3)16(33-20(8,2)21(24,25)26)18-27-11-6-7-12(19(30)31)28-17(11)29-18/h4-8,13,16H,1-3H3,(H,30,31)(H,27,28,29)/t8?,13-,16?,20+/m0/s1
• InChIKey: UKNHMVCHNARYJJ-CJZXBYMSSA-N
• XLogP: 4.76
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.38
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-b]pyridine-5-carboxylic acid (CID 177218288) is 2-[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-b]pyridine-5-carboxylic acid is COc1c([C@H]2C(c3nc4nc(C(=O)O)ccc4[nH]3)O[C@@](C)(C(F)(F)F)C2C)ccc(F)c1F.

What is the InChIKey of 2-[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is UKNHMVCHNARYJJ-CJZXBYMSSA-N. The full InChI is InChI=1S/C21H18F5N3O4/c1-8-13(9-4-5-10(22)14(23)15(9)32-3)16(33-20(8,2)21(24,25)26)18-27-11-6-7-12(19(30)31)28-17(11)29-18/h4-8,13,16H,1-3H3,(H,30,31)(H,27,28,29)/t8?,13-,16?,20+/m0/s1.

What are the key properties of 2-[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 471.38 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 177218288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).