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

C31H26F4N6O3 — CID 164852371

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

3-[(2S,3S)-3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 164852371) has the molecular formula C31H26F4N6O3 and a molecular weight of 606.58 g/mol. Its IUPAC name is 3-[(2S,3S)-3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[(2S,3S)-3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 164852371
• Molecular Formula: C31H26F4N6O3
• Molecular Weight: 606.58 g/mol
• Exact Mass: 606.20
• IUPAC Name: 3-[(2S,3S)-3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1S)-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)N1C[C@H](CF)[C@@H]1C
• InChI: InChI=1S/C31H26F4N6O3/c1-17-26(37-13-12-36-17)27-25(30(43)40-16-21(15-32)18(40)2)29-38-23(14-24(42)41(29)39-27)19-8-10-22(11-9-19)44-28(31(33,34)35)20-6-4-3-5-7-20/h3-14,18,21,28,39H,15-16H2,1-2H3/t18-,21-,28-/m0/s1
• InChIKey: OWLSMPZFLHJSQR-WJBUYEAWSA-N
• XLogP: 5.57
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.58
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(2S,3S)-3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 164852371) is 3-[(2S,3S)-3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

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

The canonical SMILES for 3-[(2S,3S)-3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1S)-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)N1C[C@H](CF)[C@@H]1C.

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

The InChIKey is OWLSMPZFLHJSQR-WJBUYEAWSA-N. The full InChI is InChI=1S/C31H26F4N6O3/c1-17-26(37-13-12-36-17)27-25(30(43)40-16-21(15-32)18(40)2)29-38-23(14-24(42)41(29)39-27)19-8-10-22(11-9-19)44-28(31(33,34)35)20-6-4-3-5-7-20/h3-14,18,21,28,39H,15-16H2,1-2H3/t18-,21-,28-/m0/s1.

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

3-[(2S,3S)-3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 606.58 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S)-3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-5-[4-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 164852371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).