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

C22H16ClF3N8O — CID 137356553

IUPAC6-[(1R,2R)-2-(5-chloropyrimidin-2-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]3c3ncc(Cl)cn3)nc21
InChIInChI=1S/C22H16ClF3N8O/c1-10(11-2-5-16(28-7-11)22(24,25)26)34-20-17(15(6-27)33-34)21(35)32-19(31-20)14-4-3-13(14)18-29-8-12(23)9-30-18/h2,5,7-10,13-14H,3-4H2,1H3,(H,31,32,35)/t10?,13-,14-/m1/s1
InChIKeyMKKQXYGRZYERLN-WDEVSDKISA-N
MW500.87 g/mol
LogP4.12
Rot. Bonds4

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

6-[(1R,2R)-2-(5-chloropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 137356553) has the molecular formula C22H16ClF3N8O and a molecular weight of 500.87 g/mol. Its IUPAC name is 6-[(1R,2R)-2-(5-chloropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1R,2R)-2-(5-chloropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
PubChem CID137356553
Molecular FormulaC22H16ClF3N8O
Molecular Weight500.87 g/mol
Exact Mass500.11
IUPAC Name6-[(1R,2R)-2-(5-chloropyrimidin-2-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]3c3ncc(Cl)cn3)nc21
InChIInChI=1S/C22H16ClF3N8O/c1-10(11-2-5-16(28-7-11)22(24,25)26)34-20-17(15(6-27)33-34)21(35)32-19(31-20)14-4-3-13(14)18-29-8-12(23)9-30-18/h2,5,7-10,13-14H,3-4H2,1H3,(H,31,32,35)/t10?,13-,14-/m1/s1
InChIKeyMKKQXYGRZYERLN-WDEVSDKISA-N
XLogP4.12
TPSA126.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.87
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(1R,2R)-2-(5-chloropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[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-(5-chloropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 6-[(1R,2R)-2-(5-chloropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 137356553) is 6-[(1R,2R)-2-(5-chloropyrimidin-2-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-[(1R,2R)-2-(5-chloropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-[(1R,2R)-2-(5-chloropyrimidin-2-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]3c3ncc(Cl)cn3)nc21.
What is the InChIKey of 6-[(1R,2R)-2-(5-chloropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The InChIKey is MKKQXYGRZYERLN-WDEVSDKISA-N. The full InChI is InChI=1S/C22H16ClF3N8O/c1-10(11-2-5-16(28-7-11)22(24,25)26)34-20-17(15(6-27)33-34)21(35)32-19(31-20)14-4-3-13(14)18-29-8-12(23)9-30-18/h2,5,7-10,13-14H,3-4H2,1H3,(H,31,32,35)/t10?,13-,14-/m1/s1.
What are the key properties of 6-[(1R,2R)-2-(5-chloropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
6-[(1R,2R)-2-(5-chloropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile has a molecular weight of 500.87 g/mol, XLogP of 4.12, 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-(5-chloropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 137356553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).