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

C21H17F3N8O2 — CID 154929119

IUPAC6-[(1S,2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
SMILESCc1nnc([C@H]2CC[C@@H]2c2nc3c(c(C#N)nn3C(C)c3ccc(C(F)(F)F)nc3)c(=O)[nH]2)o1
InChIInChI=1S/C21H17F3N8O2/c1-9(11-3-6-15(26-8-11)21(22,23)24)32-18-16(14(7-25)31-32)19(33)28-17(27-18)12-4-5-13(12)20-30-29-10(2)34-20/h3,6,8-9,12-13H,4-5H2,1-2H3,(H,27,28,33)/t9?,12-,13-/m0/s1
InChIKeyCUUXPZRKINLGOB-AXRFISIWSA-N
MW470.42 g/mol
LogP3.37
Rot. Bonds4

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

6-[(1S,2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 154929119) has the molecular formula C21H17F3N8O2 and a molecular weight of 470.42 g/mol. Its IUPAC name is 6-[(1S,2S)-2-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
PubChem CID154929119
Molecular FormulaC21H17F3N8O2
Molecular Weight470.42 g/mol
Exact Mass470.14
IUPAC Name6-[(1S,2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
SMILESCc1nnc([C@H]2CC[C@@H]2c2nc3c(c(C#N)nn3C(C)c3ccc(C(F)(F)F)nc3)c(=O)[nH]2)o1
InChIInChI=1S/C21H17F3N8O2/c1-9(11-3-6-15(26-8-11)21(22,23)24)32-18-16(14(7-25)31-32)19(33)28-17(27-18)12-4-5-13(12)20-30-29-10(2)34-20/h3,6,8-9,12-13H,4-5H2,1-2H3,(H,27,28,33)/t9?,12-,13-/m0/s1
InChIKeyCUUXPZRKINLGOB-AXRFISIWSA-N
XLogP3.37
TPSA139.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[(1S,2S)-2-(5-methyl-1,3,4-oxadiazol-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-[(1S,2S)-2-(5-methyl-1,3,4-oxadiazol-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-[(1S,2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 154929119) is 6-[(1S,2S)-2-(5-methyl-1,3,4-oxadiazol-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-[(1S,2S)-2-(5-methyl-1,3,4-oxadiazol-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-[(1S,2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is Cc1nnc([C@H]2CC[C@@H]2c2nc3c(c(C#N)nn3C(C)c3ccc(C(F)(F)F)nc3)c(=O)[nH]2)o1.
What is the InChIKey of 6-[(1S,2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The InChIKey is CUUXPZRKINLGOB-AXRFISIWSA-N. The full InChI is InChI=1S/C21H17F3N8O2/c1-9(11-3-6-15(26-8-11)21(22,23)24)32-18-16(14(7-25)31-32)19(33)28-17(27-18)12-4-5-13(12)20-30-29-10(2)34-20/h3,6,8-9,12-13H,4-5H2,1-2H3,(H,27,28,33)/t9?,12-,13-/m0/s1.
What are the key properties of 6-[(1S,2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
6-[(1S,2S)-2-(5-methyl-1,3,4-oxadiazol-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 470.42 g/mol, XLogP of 3.37, 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-(5-methyl-1,3,4-oxadiazol-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 154929119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).