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

C22H16F4N8O — CID 137356963

IUPAC6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-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]3c3ncc(F)cn3)nc21
InChIInChI=1S/C22H16F4N8O/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-/m0/s1
InChIKeySUDCPSKTLHFPRM-BPNCWPANSA-N
MW484.42 g/mol
LogP3.60
Rot. Bonds4

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

6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 137356963) has the molecular formula C22H16F4N8O and a molecular weight of 484.42 g/mol. Its IUPAC name is 6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
PubChem CID137356963
Molecular FormulaC22H16F4N8O
Molecular Weight484.42 g/mol
Exact Mass484.14
IUPAC Name6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-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]3c3ncc(F)cn3)nc21
InChIInChI=1S/C22H16F4N8O/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-/m0/s1
InChIKeySUDCPSKTLHFPRM-BPNCWPANSA-N
XLogP3.60
TPSA126.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S)-2-(5-fluoropyrimidin-2-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-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 137356963) is 6-[(1S,2S)-2-(5-fluoropyrimidin-2-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-[(1S,2S)-2-(5-fluoropyrimidin-2-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-[(1S,2S)-2-(5-fluoropyrimidin-2-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]3c3ncc(F)cn3)nc21.
What is the InChIKey of 6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The InChIKey is SUDCPSKTLHFPRM-BPNCWPANSA-N. The full InChI is InChI=1S/C22H16F4N8O/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-/m0/s1.
What are the key properties of 6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
6-[(1S,2S)-2-(5-fluoropyrimidin-2-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 484.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S)-2-(5-fluoropyrimidin-2-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 137356963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).