5-ethyl-2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid

C25H28F3N5O7 — CID 171670567

About 5-ethyl-2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid

5-ethyl-2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670567) has the molecular formula C25H28F3N5O7 and a molecular weight of 567.52 g/mol. Its IUPAC name is 5-ethyl-2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 5-ethyl-2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171670567
• Molecular Formula: C25H28F3N5O7
• Molecular Weight: 567.52 g/mol
• Exact Mass: 567.19
• IUPAC Name: 5-ethyl-2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CCc1cc(C(F)(F)F)n2nc(C3CCCN3Cc3ccncc3)cc2n1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H20F3N5.C6H8O7/c1-2-14-10-17(19(20,21)22)27-18(24-14)11-15(25-27)16-4-3-9-26(16)12-13-5-7-23-8-6-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8,10-11,16H,2-4,9,12H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: GDTAUDYBCPOIGJ-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 178.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.52
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 5-ethyl-2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670567) is 5-ethyl-2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 5-ethyl-2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 5-ethyl-2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCc1cc(C(F)(F)F)n2nc(C3CCCN3Cc3ccncc3)cc2n1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 5-ethyl-2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is GDTAUDYBCPOIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5.C6H8O7/c1-2-14-10-17(19(20,21)22)27-18(24-14)11-15(25-27)16-4-3-9-26(16)12-13-5-7-23-8-6-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8,10-11,16H,2-4,9,12H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 5-ethyl-2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid?

5-ethyl-2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 567.52 g/mol, XLogP of 2.79, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).