2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C28H35F2N5O2 — CID 159199786

About 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 159199786) has the molecular formula C28H35F2N5O2 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-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-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
• PubChem CID: 159199786
• Molecular Formula: C28H35F2N5O2
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.28
• IUPAC Name: 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
• SMILES: CC(C)C1CCC(n2cc(CC(=O)c3cnn4ccc(C5C[C@H]6CC[C@@H](C5)O6)nc34)c(C(F)F)n2)CC1
• InChI: InChI=1S/C28H35F2N5O2/c1-16(2)17-3-5-20(6-4-17)35-15-19(26(33-35)27(29)30)13-25(36)23-14-31-34-10-9-24(32-28(23)34)18-11-21-7-8-22(12-18)37-21/h9-10,14-18,20-22,27H,3-8,11-13H2,1-2H3/t17?,18?,20?,21-,22+
• InChIKey: KPDHWJGUTOFOES-BXDLLTFFSA-N
• XLogP: 6.10
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	6.10
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-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-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-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 159199786) is 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-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-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-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-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CC(C)C1CCC(n2cc(CC(=O)c3cnn4ccc(C5C[C@H]6CC[C@@H](C5)O6)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-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?

The InChIKey is KPDHWJGUTOFOES-BXDLLTFFSA-N. The full InChI is InChI=1S/C28H35F2N5O2/c1-16(2)17-3-5-20(6-4-17)35-15-19(26(33-35)27(29)30)13-25(36)23-14-31-34-10-9-24(32-28(23)34)18-11-21-7-8-22(12-18)37-21/h9-10,14-18,20-22,27H,3-8,11-13H2,1-2H3/t17?,18?,20?,21-,22+.

What are the key properties of 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?

2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 511.62 g/mol, XLogP of 6.10, 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-[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 159199786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).