5-(4-cyclohexyl-3-fluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-pyrimidin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C27H26F2N6O2 — CID 164852310

About 5-(4-cyclohexyl-3-fluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-pyrimidin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(4-cyclohexyl-3-fluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-pyrimidin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 164852310) has the molecular formula C27H26F2N6O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 5-(4-cyclohexyl-3-fluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-pyrimidin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-(4-cyclohexyl-3-fluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-pyrimidin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 164852310
• Molecular Formula: C27H26F2N6O2
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.21
• IUPAC Name: 5-(4-cyclohexyl-3-fluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-pyrimidin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: O=C(c1c(-c2ncccn2)[nH]n2c(=O)cc(-c3ccc(C4CCCCC4)c(F)c3)nc12)N1CC(CF)C1
• InChI: InChI=1S/C27H26F2N6O2/c28-13-16-14-34(15-16)27(37)23-24(25-30-9-4-10-31-25)33-35-22(36)12-21(32-26(23)35)18-7-8-19(20(29)11-18)17-5-2-1-3-6-17/h4,7-12,16-17,33H,1-3,5-6,13-15H2
• InChIKey: KUODEUGPNGHWHF-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexyl-3-fluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-pyrimidin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 5-(4-cyclohexyl-3-fluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-pyrimidin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 164852310) is 5-(4-cyclohexyl-3-fluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-pyrimidin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 5-(4-cyclohexyl-3-fluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-pyrimidin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 5-(4-cyclohexyl-3-fluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-pyrimidin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=C(c1c(-c2ncccn2)[nH]n2c(=O)cc(-c3ccc(C4CCCCC4)c(F)c3)nc12)N1CC(CF)C1.

What is the InChIKey of 5-(4-cyclohexyl-3-fluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-pyrimidin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is KUODEUGPNGHWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O2/c28-13-16-14-34(15-16)27(37)23-24(25-30-9-4-10-31-25)33-35-22(36)12-21(32-26(23)35)18-7-8-19(20(29)11-18)17-5-2-1-3-6-17/h4,7-12,16-17,33H,1-3,5-6,13-15H2.

What are the key properties of 5-(4-cyclohexyl-3-fluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-pyrimidin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?

5-(4-cyclohexyl-3-fluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-pyrimidin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 504.54 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-cyclohexyl-3-fluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-pyrimidin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 164852310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).