1-[(3S)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone

C22H33F3N4O2 — CID 137105896

About 1-[(3S)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone

1-[(3S)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone (PubChem CID 137105896) has the molecular formula C22H33F3N4O2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 1-[(3S)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone
• PubChem CID: 137105896
• Molecular Formula: C22H33F3N4O2
• Molecular Weight: 442.53 g/mol
• Exact Mass: 442.26
• IUPAC Name: 1-[(3S)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone
• SMILES: CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCN(C(=O)C[C@H]4CCCCO4)C3)cc2N1
• InChI: InChI=1S/C22H33F3N4O2/c1-21(2,3)17-12-18(22(23,24)25)29-19(26-17)11-16(27-29)14-7-8-28(13-14)20(30)10-15-6-4-5-9-31-15/h11,14-15,17-18,26H,4-10,12-13H2,1-3H3/t14-,15+,17-,18+/m0/s1
• InChIKey: LSIAOMLXSQPCSA-CIRFHOKZSA-N
• XLogP: 4.49
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.53
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone?

The IUPAC name of 1-[(3S)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone (CID 137105896) is 1-[(3S)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone.

What is the SMILES notation for 1-[(3S)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone?

The canonical SMILES for 1-[(3S)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone is CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCN(C(=O)C[C@H]4CCCCO4)C3)cc2N1.

What is the InChIKey of 1-[(3S)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone?

The InChIKey is LSIAOMLXSQPCSA-CIRFHOKZSA-N. The full InChI is InChI=1S/C22H33F3N4O2/c1-21(2,3)17-12-18(22(23,24)25)29-19(26-17)11-16(27-29)14-7-8-28(13-14)20(30)10-15-6-4-5-9-31-15/h11,14-15,17-18,26H,4-10,12-13H2,1-3H3/t14-,15+,17-,18+/m0/s1.

What are the key properties of 1-[(3S)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone?

1-[(3S)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone has a molecular weight of 442.53 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone is sourced from PubChem (CID 137105896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).