3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C30H24F4N6O3 — CID 164852319

About 3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 164852319) has the molecular formula C30H24F4N6O3 and a molecular weight of 592.55 g/mol. Its IUPAC name is 3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 164852319
• Molecular Formula: C30H24F4N6O3
• Molecular Weight: 592.55 g/mol
• Exact Mass: 592.18
• IUPAC Name: 3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: Cc1nccnc1-c1[nH]n2c(=O)cc(-c3ccc(O[C@H](c4ccccc4)C(F)(F)F)cc3)nc2c1C(=O)N1CC(CF)C1
• InChI: InChI=1S/C30H24F4N6O3/c1-17-25(36-12-11-35-17)26-24(29(42)39-15-18(14-31)16-39)28-37-22(13-23(41)40(28)38-26)19-7-9-21(10-8-19)43-27(30(32,33)34)20-5-3-2-4-6-20/h2-13,18,27,38H,14-16H2,1H3/t27-/m1/s1
• InChIKey: MRNUBMIOYFPRKN-HHHXNRCGSA-N
• XLogP: 5.18
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.55
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 164852319) is 3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

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

The canonical SMILES for 3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nccnc1-c1[nH]n2c(=O)cc(-c3ccc(O[C@H](c4ccccc4)C(F)(F)F)cc3)nc2c1C(=O)N1CC(CF)C1.

What is the InChIKey of 3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is MRNUBMIOYFPRKN-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H24F4N6O3/c1-17-25(36-12-11-35-17)26-24(29(42)39-15-18(14-31)16-39)28-37-22(13-23(41)40(28)38-26)19-7-9-21(10-8-19)43-27(30(32,33)34)20-5-3-2-4-6-20/h2-13,18,27,38H,14-16H2,1H3/t27-/m1/s1.

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

3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 592.55 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1R)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 164852319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).