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

C27H36F2N6O2 — CID 162245112

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

2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-hydroxy-4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 162245112) has the molecular formula C27H36F2N6O2 and a molecular weight of 514.62 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-hydroxy-4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-hydroxy-4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
• PubChem CID: 162245112
• Molecular Formula: C27H36F2N6O2
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.29
• IUPAC Name: 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-hydroxy-4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
• SMILES: CC(C)C1CCC(n2cc(CC(=O)c3cnn4ccc(N5CCC(C)(O)CC5)nc34)c(C(F)F)n2)CC1
• InChI: InChI=1S/C27H36F2N6O2/c1-17(2)18-4-6-20(7-5-18)35-16-19(24(32-35)25(28)29)14-22(36)21-15-30-34-11-8-23(31-26(21)34)33-12-9-27(3,37)10-13-33/h8,11,15-18,20,25,37H,4-7,9-10,12-14H2,1-3H3
• InChIKey: ZXFPUNNMYUSMGS-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 88.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-hydroxy-4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 162245112) is 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-hydroxy-4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

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

The canonical SMILES for 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-hydroxy-4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CC(C)C1CCC(n2cc(CC(=O)c3cnn4ccc(N5CCC(C)(O)CC5)nc34)c(C(F)F)n2)CC1.

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

The InChIKey is ZXFPUNNMYUSMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N6O2/c1-17(2)18-4-6-20(7-5-18)35-16-19(24(32-35)25(28)29)14-22(36)21-15-30-34-11-8-23(31-26(21)34)33-12-9-27(3,37)10-13-33/h8,11,15-18,20,25,37H,4-7,9-10,12-14H2,1-3H3.

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

2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-hydroxy-4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 514.62 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-hydroxy-4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 162245112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).