1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid

C25H35F3N4O9 — CID 171670749

About 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid

1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670749) has the molecular formula C25H35F3N4O9 and a molecular weight of 592.57 g/mol. Its IUPAC name is 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171670749
• Molecular Formula: C25H35F3N4O9
• Molecular Weight: 592.57 g/mol
• Exact Mass: 592.24
• IUPAC Name: 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCCN3C(=O)CC3CCCO3)cc2N1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H27F3N4O2.C6H8O7/c1-2-12-9-16(19(20,21)22)26-17(23-12)11-14(24-26)15-6-3-7-25(15)18(27)10-13-5-4-8-28-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h11-13,15-16,23H,2-10H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t12-,13?,15?,16-;/m1./s1
• InChIKey: UGMJHJAXPPGRQB-HBNLBLKMSA-N
• XLogP: 2.56
• TPSA: 191.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.57
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670749) is 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid is CC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCCN3C(=O)CC3CCCO3)cc2N1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is UGMJHJAXPPGRQB-HBNLBLKMSA-N. The full InChI is InChI=1S/C19H27F3N4O2.C6H8O7/c1-2-12-9-16(19(20,21)22)26-17(23-12)11-14(24-26)15-6-3-7-25(15)18(27)10-13-5-4-8-28-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h11-13,15-16,23H,2-10H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t12-,13?,15?,16-;/m1./s1.

What are the key properties of 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid?

1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 592.57 g/mol, XLogP of 2.56, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).