1-[2-(2,5-dimethylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

C30H29F3N4O4 — CID 167278234

About 1-[2-(2,5-dimethylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

1-[2-(2,5-dimethylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (PubChem CID 167278234) has the molecular formula C30H29F3N4O4 and a molecular weight of 566.58 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-(2,5-dimethylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• PubChem CID: 167278234
• Molecular Formula: C30H29F3N4O4
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.21
• IUPAC Name: 1-[2-(2,5-dimethylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• SMILES: CC1CCC(C)N1c1nc2ccc(-n3cc(C(=O)O)c(=O)cc3-c3ccc(N4CCCC4)c(C(F)(F)F)c3)cc2o1
• InChI: InChI=1S/C30H29F3N4O4/c1-17-5-6-18(2)37(17)29-34-23-9-8-20(14-27(23)41-29)36-16-21(28(39)40)26(38)15-25(36)19-7-10-24(35-11-3-4-12-35)22(13-19)30(31,32)33/h7-10,13-18H,3-6,11-12H2,1-2H3,(H,39,40)
• InChIKey: NTTSGXMRYPXOJF-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 91.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?

The IUPAC name of 1-[2-(2,5-dimethylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (CID 167278234) is 1-[2-(2,5-dimethylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 1-[2-(2,5-dimethylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?

The canonical SMILES for 1-[2-(2,5-dimethylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is CC1CCC(C)N1c1nc2ccc(-n3cc(C(=O)O)c(=O)cc3-c3ccc(N4CCCC4)c(C(F)(F)F)c3)cc2o1.

What is the InChIKey of 1-[2-(2,5-dimethylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?

The InChIKey is NTTSGXMRYPXOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O4/c1-17-5-6-18(2)37(17)29-34-23-9-8-20(14-27(23)41-29)36-16-21(28(39)40)26(38)15-25(36)19-7-10-24(35-11-3-4-12-35)22(13-19)30(31,32)33/h7-10,13-18H,3-6,11-12H2,1-2H3,(H,39,40).

What are the key properties of 1-[2-(2,5-dimethylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?

1-[2-(2,5-dimethylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid has a molecular weight of 566.58 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,5-dimethylpyrrolidin-1-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 167278234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).