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

C27H35F2N5O2 — CID 157378773

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

2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(oxepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 157378773) has the molecular formula C27H35F2N5O2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(oxepan-4-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-(oxepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
• PubChem CID: 157378773
• Molecular Formula: C27H35F2N5O2
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.28
• IUPAC Name: 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(oxepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
• SMILES: CC(C)C1CCC(n2cc(CC(=O)c3cnn4ccc(C5CCCOCC5)nc34)c(C(F)F)n2)CC1
• InChI: InChI=1S/C27H35F2N5O2/c1-17(2)18-5-7-21(8-6-18)34-16-20(25(32-34)26(28)29)14-24(35)22-15-30-33-11-9-23(31-27(22)33)19-4-3-12-36-13-10-19/h9,11,15-19,21,26H,3-8,10,12-14H2,1-2H3
• InChIKey: BKQALZJWNOCEAX-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(oxepan-4-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-(oxepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 157378773) is 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(oxepan-4-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-(oxepan-4-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-(oxepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CC(C)C1CCC(n2cc(CC(=O)c3cnn4ccc(C5CCCOCC5)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-(oxepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?

The InChIKey is BKQALZJWNOCEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N5O2/c1-17(2)18-5-7-21(8-6-18)34-16-20(25(32-34)26(28)29)14-24(35)22-15-30-33-11-9-23(31-27(22)33)19-4-3-12-36-13-10-19/h9,11,15-19,21,26H,3-8,10,12-14H2,1-2H3.

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

2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(oxepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 499.61 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-(oxepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 157378773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).