5-(cyanomethyl)-5-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid

C24H25F3N6O4 — CID 137297710

About 5-(cyanomethyl)-5-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid

5-(cyanomethyl)-5-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid (PubChem CID 137297710) has the molecular formula C24H25F3N6O4 and a molecular weight of 518.50 g/mol. Its IUPAC name is 5-(cyanomethyl)-5-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(cyanomethyl)-5-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid
• PubChem CID: 137297710
• Molecular Formula: C24H25F3N6O4
• Molecular Weight: 518.50 g/mol
• Exact Mass: 518.19
• IUPAC Name: 5-(cyanomethyl)-5-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid
• SMILES: CN(C)C(c1ccc(Nc2nn(C3(CC#N)CCC(C(=O)O)OC3)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
• InChI: InChI=1S/C24H25F3N6O4/c1-32(2)19(24(25,26)27)14-3-5-15(6-4-14)30-20-18-16(8-12-29-21(18)34)33(31-20)23(10-11-28)9-7-17(22(35)36)37-13-23/h3-6,8,12,17,19H,7,9-10,13H2,1-2H3,(H,29,34)(H,30,31)(H,35,36)
• InChIKey: CSRSFHJBZSVOGH-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 136.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethyl)-5-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid?

The IUPAC name of 5-(cyanomethyl)-5-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid (CID 137297710) is 5-(cyanomethyl)-5-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid.

What is the SMILES notation for 5-(cyanomethyl)-5-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid?

The canonical SMILES for 5-(cyanomethyl)-5-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid is CN(C)C(c1ccc(Nc2nn(C3(CC#N)CCC(C(=O)O)OC3)c3cc[nH]c(=O)c23)cc1)C(F)(F)F.

What is the InChIKey of 5-(cyanomethyl)-5-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid?

The InChIKey is CSRSFHJBZSVOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O4/c1-32(2)19(24(25,26)27)14-3-5-15(6-4-14)30-20-18-16(8-12-29-21(18)34)33(31-20)23(10-11-28)9-7-17(22(35)36)37-13-23/h3-6,8,12,17,19H,7,9-10,13H2,1-2H3,(H,29,34)(H,30,31)(H,35,36).

What are the key properties of 5-(cyanomethyl)-5-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid?

5-(cyanomethyl)-5-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid has a molecular weight of 518.50 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyanomethyl)-5-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylic acid is sourced from PubChem (CID 137297710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).