4-[3-carboxy-2-[[5-[2-[2-(2,2-difluoroethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylic acid

C28H32F3N7O9 — CID 88861278

About 4-[3-carboxy-2-[[5-[2-[2-(2,2-difluoroethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylic acid

4-[3-carboxy-2-[[5-[2-[2-(2,2-difluoroethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylic acid (PubChem CID 88861278) has the molecular formula C28H32F3N7O9 and a molecular weight of 667.60 g/mol. Its IUPAC name is 4-[3-carboxy-2-[[5-[2-[2-(2,2-difluoroethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-carboxy-2-[[5-[2-[2-(2,2-difluoroethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylic acid
• PubChem CID: 88861278
• Molecular Formula: C28H32F3N7O9
• Molecular Weight: 667.60 g/mol
• Exact Mass: 667.22
• IUPAC Name: 4-[3-carboxy-2-[[5-[2-[2-(2,2-difluoroethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylic acid
• SMILES: O=C(O)CC(NC(=O)c1cc(OCC(=O)N2CCCC2C(=O)NCC(F)F)n(-c2cccc(F)c2)n1)C(=O)N1CCN(C(=O)O)CC1
• InChI: InChI=1S/C28H32F3N7O9/c29-16-3-1-4-17(11-16)38-23(47-15-22(39)37-6-2-5-20(37)26(43)32-14-21(30)31)12-18(34-38)25(42)33-19(13-24(40)41)27(44)35-7-9-36(10-8-35)28(45)46/h1,3-4,11-12,19-21H,2,5-10,13-15H2,(H,32,43)(H,33,42)(H,40,41)(H,45,46)
• InChIKey: JRKNAKXIZRXYDS-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 203.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.60
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-2-[[5-[2-[2-(2,2-difluoroethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[3-carboxy-2-[[5-[2-[2-(2,2-difluoroethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylic acid (CID 88861278) is 4-[3-carboxy-2-[[5-[2-[2-(2,2-difluoroethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[3-carboxy-2-[[5-[2-[2-(2,2-difluoroethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[3-carboxy-2-[[5-[2-[2-(2,2-difluoroethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylic acid is O=C(O)CC(NC(=O)c1cc(OCC(=O)N2CCCC2C(=O)NCC(F)F)n(-c2cccc(F)c2)n1)C(=O)N1CCN(C(=O)O)CC1.

What is the InChIKey of 4-[3-carboxy-2-[[5-[2-[2-(2,2-difluoroethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylic acid?

The InChIKey is JRKNAKXIZRXYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O9/c29-16-3-1-4-17(11-16)38-23(47-15-22(39)37-6-2-5-20(37)26(43)32-14-21(30)31)12-18(34-38)25(42)33-19(13-24(40)41)27(44)35-7-9-36(10-8-35)28(45)46/h1,3-4,11-12,19-21H,2,5-10,13-15H2,(H,32,43)(H,33,42)(H,40,41)(H,45,46).

What are the key properties of 4-[3-carboxy-2-[[5-[2-[2-(2,2-difluoroethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylic acid?

4-[3-carboxy-2-[[5-[2-[2-(2,2-difluoroethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylic acid has a molecular weight of 667.60 g/mol, XLogP of 0.16, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-carboxy-2-[[5-[2-[2-(2,2-difluoroethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 88861278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).