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

C22H19F3N8O — CID 150828251

IUPAC6-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclobutyl]-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
SMILESC[C@H](c1ccc(C(F)(F)F)nc1)n1nc(C#N)c2c(=O)[nH]c([C@@H]3CC[C@H]3c3ccnn3C)nc21
InChIInChI=1S/C22H19F3N8O/c1-11(12-3-6-17(27-10-12)22(23,24)25)33-20-18(15(9-26)31-33)21(34)30-19(29-20)14-5-4-13(14)16-7-8-28-32(16)2/h3,6-8,10-11,13-14H,4-5H2,1-2H3,(H,29,30,34)/t11-,13-,14-/m1/s1
InChIKeyKLJVQCICGSBNSF-MRVWCRGKSA-N
MW468.44 g/mol
LogP3.41
Rot. Bonds4

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

6-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclobutyl]-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 150828251) has the molecular formula C22H19F3N8O and a molecular weight of 468.44 g/mol. Its IUPAC name is 6-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclobutyl]-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclobutyl]-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
PubChem CID150828251
Molecular FormulaC22H19F3N8O
Molecular Weight468.44 g/mol
Exact Mass468.16
IUPAC Name6-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclobutyl]-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
SMILESC[C@H](c1ccc(C(F)(F)F)nc1)n1nc(C#N)c2c(=O)[nH]c([C@@H]3CC[C@H]3c3ccnn3C)nc21
InChIInChI=1S/C22H19F3N8O/c1-11(12-3-6-17(27-10-12)22(23,24)25)33-20-18(15(9-26)31-33)21(34)30-19(29-20)14-5-4-13(14)16-7-8-28-32(16)2/h3,6-8,10-11,13-14H,4-5H2,1-2H3,(H,29,30,34)/t11-,13-,14-/m1/s1
InChIKeyKLJVQCICGSBNSF-MRVWCRGKSA-N
XLogP3.41
TPSA118.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclobutyl]-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 6-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclobutyl]-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 150828251) is 6-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclobutyl]-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclobutyl]-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclobutyl]-4-oxo-1-[(1R)-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]3c3ccnn3C)nc21.
What is the InChIKey of 6-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclobutyl]-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The InChIKey is KLJVQCICGSBNSF-MRVWCRGKSA-N. The full InChI is InChI=1S/C22H19F3N8O/c1-11(12-3-6-17(27-10-12)22(23,24)25)33-20-18(15(9-26)31-33)21(34)30-19(29-20)14-5-4-13(14)16-7-8-28-32(16)2/h3,6-8,10-11,13-14H,4-5H2,1-2H3,(H,29,30,34)/t11-,13-,14-/m1/s1.
What are the key properties of 6-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclobutyl]-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
6-[(1R,2R)-2-(2-methylpyrazol-3-yl)cyclobutyl]-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile has a molecular weight of 468.44 g/mol, XLogP of 3.41, 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-(2-methylpyrazol-3-yl)cyclobutyl]-4-oxo-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 150828251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).