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

C22H16F3N9O — CID 154929134

IUPAC6-[(1S,2S)-2-(3-cyanopyrazol-1-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
SMILESCC(c1ccc(C(F)(F)F)nc1)n1nc(C#N)c2c(=O)[nH]c([C@H]3CC[C@@H]3n3ccc(C#N)n3)nc21
InChIInChI=1S/C22H16F3N9O/c1-11(12-2-5-17(28-10-12)22(23,24)25)34-20-18(15(9-27)32-34)21(35)30-19(29-20)14-3-4-16(14)33-7-6-13(8-26)31-33/h2,5-7,10-11,14,16H,3-4H2,1H3,(H,29,30,35)/t11?,14-,16-/m0/s1
InChIKeyUOFJMMXZFMOJDL-VYIWWYPRSA-N
MW479.43 g/mol
LogP3.20
Rot. Bonds4

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

6-[(1S,2S)-2-(3-cyanopyrazol-1-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 154929134) has the molecular formula C22H16F3N9O and a molecular weight of 479.43 g/mol. Its IUPAC name is 6-[(1S,2S)-2-(3-cyanopyrazol-1-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1S,2S)-2-(3-cyanopyrazol-1-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
PubChem CID154929134
Molecular FormulaC22H16F3N9O
Molecular Weight479.43 g/mol
Exact Mass479.14
IUPAC Name6-[(1S,2S)-2-(3-cyanopyrazol-1-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
SMILESCC(c1ccc(C(F)(F)F)nc1)n1nc(C#N)c2c(=O)[nH]c([C@H]3CC[C@@H]3n3ccc(C#N)n3)nc21
InChIInChI=1S/C22H16F3N9O/c1-11(12-2-5-17(28-10-12)22(23,24)25)34-20-18(15(9-27)32-34)21(35)30-19(29-20)14-3-4-16(14)33-7-6-13(8-26)31-33/h2,5-7,10-11,14,16H,3-4H2,1H3,(H,29,30,35)/t11?,14-,16-/m0/s1
InChIKeyUOFJMMXZFMOJDL-VYIWWYPRSA-N
XLogP3.20
TPSA141.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S)-2-(3-cyanopyrazol-1-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 6-[(1S,2S)-2-(3-cyanopyrazol-1-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 154929134) is 6-[(1S,2S)-2-(3-cyanopyrazol-1-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-[(1S,2S)-2-(3-cyanopyrazol-1-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-[(1S,2S)-2-(3-cyanopyrazol-1-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is CC(c1ccc(C(F)(F)F)nc1)n1nc(C#N)c2c(=O)[nH]c([C@H]3CC[C@@H]3n3ccc(C#N)n3)nc21.
What is the InChIKey of 6-[(1S,2S)-2-(3-cyanopyrazol-1-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The InChIKey is UOFJMMXZFMOJDL-VYIWWYPRSA-N. The full InChI is InChI=1S/C22H16F3N9O/c1-11(12-2-5-17(28-10-12)22(23,24)25)34-20-18(15(9-27)32-34)21(35)30-19(29-20)14-3-4-16(14)33-7-6-13(8-26)31-33/h2,5-7,10-11,14,16H,3-4H2,1H3,(H,29,30,35)/t11?,14-,16-/m0/s1.
What are the key properties of 6-[(1S,2S)-2-(3-cyanopyrazol-1-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
6-[(1S,2S)-2-(3-cyanopyrazol-1-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile has a molecular weight of 479.43 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S)-2-(3-cyanopyrazol-1-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 154929134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).