6-[(1R,2R)-2-(4-fluoropyrazol-1-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile

C21H16F4N8O — CID 151496989

About 6-[(1R,2R)-2-(4-fluoropyrazol-1-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile

6-[(1R,2R)-2-(4-fluoropyrazol-1-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 151496989) has the molecular formula C21H16F4N8O and a molecular weight of 472.41 g/mol. Its IUPAC name is 6-[(1R,2R)-2-(4-fluoropyrazol-1-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(1R,2R)-2-(4-fluoropyrazol-1-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
• PubChem CID: 151496989
• Molecular Formula: C21H16F4N8O
• Molecular Weight: 472.41 g/mol
• Exact Mass: 472.14
• IUPAC Name: 6-[(1R,2R)-2-(4-fluoropyrazol-1-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
• SMILES: C[C@@H](c1ccc(C(F)(F)F)nc1)n1nc(C#N)c2c(=O)[nH]c([C@@H]3CC[C@H]3n3cc(F)cn3)nc21
• InChI: InChI=1S/C21H16F4N8O/c1-10(11-2-5-16(27-7-11)21(23,24)25)33-19-17(14(6-26)31-33)20(34)30-18(29-19)13-3-4-15(13)32-9-12(22)8-28-32/h2,5,7-10,13,15H,3-4H2,1H3,(H,29,30,34)/t10-,13+,15+/m0/s1
• InChIKey: PPPVWVWLOFNRGF-PSOPSSQASA-N
• XLogP: 3.47
• TPSA: 118.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.41
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2R)-2-(4-fluoropyrazol-1-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?

The IUPAC name of 6-[(1R,2R)-2-(4-fluoropyrazol-1-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 151496989) is 6-[(1R,2R)-2-(4-fluoropyrazol-1-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

What is the SMILES notation for 6-[(1R,2R)-2-(4-fluoropyrazol-1-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?

The canonical SMILES for 6-[(1R,2R)-2-(4-fluoropyrazol-1-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is C[C@@H](c1ccc(C(F)(F)F)nc1)n1nc(C#N)c2c(=O)[nH]c([C@@H]3CC[C@H]3n3cc(F)cn3)nc21.

What is the InChIKey of 6-[(1R,2R)-2-(4-fluoropyrazol-1-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?

The InChIKey is PPPVWVWLOFNRGF-PSOPSSQASA-N. The full InChI is InChI=1S/C21H16F4N8O/c1-10(11-2-5-16(27-7-11)21(23,24)25)33-19-17(14(6-26)31-33)20(34)30-18(29-19)13-3-4-15(13)32-9-12(22)8-28-32/h2,5,7-10,13,15H,3-4H2,1H3,(H,29,30,34)/t10-,13+,15+/m0/s1.

What are the key properties of 6-[(1R,2R)-2-(4-fluoropyrazol-1-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?

6-[(1R,2R)-2-(4-fluoropyrazol-1-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile has a molecular weight of 472.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R,2R)-2-(4-fluoropyrazol-1-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 151496989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).