2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylic acid

C24H23F3N6O3 — CID 137305859

About 2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylic acid

2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylic acid (PubChem CID 137305859) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is 2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylic acid
• PubChem CID: 137305859
• Molecular Formula: C24H23F3N6O3
• Molecular Weight: 500.48 g/mol
• Exact Mass: 500.18
• IUPAC Name: 2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylic acid
• SMILES: N#CCC(C1CC1)n1nc(Nc2ccc(C3(C(F)(F)F)CCCN3C(=O)O)cc2)c2c(=O)[nH]ccc21
• InChI: InChI=1S/C24H23F3N6O3/c25-24(26,27)23(10-1-13-32(23)22(35)36)15-4-6-16(7-5-15)30-20-19-18(9-12-29-21(19)34)33(31-20)17(8-11-28)14-2-3-14/h4-7,9,12,14,17H,1-3,8,10,13H2,(H,29,34)(H,30,31)(H,35,36)
• InChIKey: HNFHQSCEXMFXBY-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 127.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.48
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylic acid (CID 137305859) is 2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylic acid is N#CCC(C1CC1)n1nc(Nc2ccc(C3(C(F)(F)F)CCCN3C(=O)O)cc2)c2c(=O)[nH]ccc21.

What is the InChIKey of 2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylic acid?

The InChIKey is HNFHQSCEXMFXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c25-24(26,27)23(10-1-13-32(23)22(35)36)15-4-6-16(7-5-15)30-20-19-18(9-12-29-21(19)34)33(31-20)17(8-11-28)14-2-3-14/h4-7,9,12,14,17H,1-3,8,10,13H2,(H,29,34)(H,30,31)(H,35,36).

What are the key properties of 2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylic acid?

2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 500.48 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 137305859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).