6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

C23H25F3N8O — CID 156600388

IUPAC6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCc1ccnc([C@H]2CC[C@@H]2C2NC(=O)C3C(C#N)NN([C@@H](C)c4ccc(C(F)(F)F)nc4)C3N2)n1
InChIInChI=1S/C23H25F3N8O/c1-11-7-8-28-19(30-11)14-4-5-15(14)20-31-21-18(22(35)32-20)16(9-27)33-34(21)12(2)13-3-6-17(29-10-13)23(24,25)26/h3,6-8,10,12,14-16,18,20-21,31,33H,4-5H2,1-2H3,(H,32,35)/t12-,14-,15-,16?,18?,20?,21?/m0/s1
InChIKeyJENZGFADFDIPSG-UKNLPVBNSA-N
MW486.50 g/mol
LogP2.15
Rot. Bonds4

About 6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 156600388) has the molecular formula C23H25F3N8O and a molecular weight of 486.50 g/mol. Its IUPAC name is 6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
PubChem CID156600388
Molecular FormulaC23H25F3N8O
Molecular Weight486.50 g/mol
Exact Mass486.21
IUPAC Name6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCc1ccnc([C@H]2CC[C@@H]2C2NC(=O)C3C(C#N)NN([C@@H](C)c4ccc(C(F)(F)F)nc4)C3N2)n1
InChIInChI=1S/C23H25F3N8O/c1-11-7-8-28-19(30-11)14-4-5-15(14)20-31-21-18(22(35)32-20)16(9-27)33-34(21)12(2)13-3-6-17(29-10-13)23(24,25)26/h3,6-8,10,12,14-16,18,20-21,31,33H,4-5H2,1-2H3,(H,32,35)/t12-,14-,15-,16?,18?,20?,21?/m0/s1
InChIKeyJENZGFADFDIPSG-UKNLPVBNSA-N
XLogP2.15
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 156600388) is 6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is Cc1ccnc([C@H]2CC[C@@H]2C2NC(=O)C3C(C#N)NN([C@@H](C)c4ccc(C(F)(F)F)nc4)C3N2)n1.
What is the InChIKey of 6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The InChIKey is JENZGFADFDIPSG-UKNLPVBNSA-N. The full InChI is InChI=1S/C23H25F3N8O/c1-11-7-8-28-19(30-11)14-4-5-15(14)20-31-21-18(22(35)32-20)16(9-27)33-34(21)12(2)13-3-6-17(29-10-13)23(24,25)26/h3,6-8,10,12,14-16,18,20-21,31,33H,4-5H2,1-2H3,(H,32,35)/t12-,14-,15-,16?,18?,20?,21?/m0/s1.
What are the key properties of 6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile has a molecular weight of 486.50 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 156600388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).