2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C25H35F2N7O2 — CID 167708803

About 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 167708803) has the molecular formula C25H35F2N7O2 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
• PubChem CID: 167708803
• Molecular Formula: C25H35F2N7O2
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.28
• IUPAC Name: 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
• SMILES: CC(C)N1CCC(n2cc(CC(=O)c3cnn4ccc(NCCC(C)(C)O)nc34)c(C(F)F)n2)CC1
• InChI: InChI=1S/C25H35F2N7O2/c1-16(2)32-10-5-18(6-11-32)34-15-17(22(31-34)23(26)27)13-20(35)19-14-29-33-12-7-21(30-24(19)33)28-9-8-25(3,4)36/h7,12,14-16,18,23,36H,5-6,8-11,13H2,1-4H3,(H,28,30)
• InChIKey: ZMWVRMLCWWALAN-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 100.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?

The IUPAC name of 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 167708803) is 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

What is the SMILES notation for 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?

The canonical SMILES for 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CC(C)N1CCC(n2cc(CC(=O)c3cnn4ccc(NCCC(C)(C)O)nc34)c(C(F)F)n2)CC1.

What is the InChIKey of 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?

The InChIKey is ZMWVRMLCWWALAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N7O2/c1-16(2)32-10-5-18(6-11-32)34-15-17(22(31-34)23(26)27)13-20(35)19-14-29-33-12-7-21(30-24(19)33)28-9-8-25(3,4)36/h7,12,14-16,18,23,36H,5-6,8-11,13H2,1-4H3,(H,28,30).

What are the key properties of 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?

2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 503.60 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(difluoromethyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]-1-[5-[(3-hydroxy-3-methylbutyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 167708803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).