1-[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone

C25H34F2N4O — CID 136860850

About 1-[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone

1-[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 136860850) has the molecular formula C25H34F2N4O and a molecular weight of 444.57 g/mol. Its IUPAC name is 1-[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
• PubChem CID: 136860850
• Molecular Formula: C25H34F2N4O
• Molecular Weight: 444.57 g/mol
• Exact Mass: 444.27
• IUPAC Name: 1-[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
• SMILES: Cc1ccc(CC(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4nc(C(C)(C)C)cc4N3)C2)cc1
• InChI: InChI=1S/C25H34F2N4O/c1-16-7-9-17(10-8-16)12-23(32)30-11-5-6-18(15-30)19-13-20(24(26)27)31-22(28-19)14-21(29-31)25(2,3)4/h7-10,14,18-20,24,28H,5-6,11-13,15H2,1-4H3/t18-,19-,20+/m0/s1
• InChIKey: QFQBFFLJICSGML-SLFFLAALSA-N
• XLogP: 4.96
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.57
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone (CID 136860850) is 1-[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone.

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

The canonical SMILES for 1-[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4nc(C(C)(C)C)cc4N3)C2)cc1.

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

The InChIKey is QFQBFFLJICSGML-SLFFLAALSA-N. The full InChI is InChI=1S/C25H34F2N4O/c1-16-7-9-17(10-8-16)12-23(32)30-11-5-6-18(15-30)19-13-20(24(26)27)31-22(28-19)14-21(29-31)25(2,3)4/h7-10,14,18-20,24,28H,5-6,11-13,15H2,1-4H3/t18-,19-,20+/m0/s1.

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

1-[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 444.57 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[(5S,7R)-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 136860850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).