6-[(1S,2S)-2-(5-cyanopyrimidin-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

C23H22F3N9O — CID 162370176

IUPAC6-[(1S,2S)-2-(5-cyanopyrimidin-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
SMILESC[C@@H](c1ccc(C(F)(F)F)nc1)N1NC(C#N)C2C(=O)NC([C@H]3CC[C@@H]3c3ncc(C#N)cn3)NC21
InChIInChI=1S/C23H22F3N9O/c1-11(13-2-5-17(29-10-13)23(24,25)26)35-21-18(16(7-28)34-35)22(36)33-20(32-21)15-4-3-14(15)19-30-8-12(6-27)9-31-19/h2,5,8-11,14-16,18,20-21,32,34H,3-4H2,1H3,(H,33,36)/t11-,14-,15-,16?,18?,20?,21?/m0/s1
InChIKeyZAUNOSZTYZXTRY-YYLNOACTSA-N
MW497.49 g/mol
LogP1.72
Rot. Bonds4

About 6-[(1S,2S)-2-(5-cyanopyrimidin-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-(5-cyanopyrimidin-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 162370176) has the molecular formula C23H22F3N9O and a molecular weight of 497.49 g/mol. Its IUPAC name is 6-[(1S,2S)-2-(5-cyanopyrimidin-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-(5-cyanopyrimidin-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 CID162370176
Molecular FormulaC23H22F3N9O
Molecular Weight497.49 g/mol
Exact Mass497.19
IUPAC Name6-[(1S,2S)-2-(5-cyanopyrimidin-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
SMILESC[C@@H](c1ccc(C(F)(F)F)nc1)N1NC(C#N)C2C(=O)NC([C@H]3CC[C@@H]3c3ncc(C#N)cn3)NC21
InChIInChI=1S/C23H22F3N9O/c1-11(13-2-5-17(29-10-13)23(24,25)26)35-21-18(16(7-28)34-35)22(36)33-20(32-21)15-4-3-14(15)19-30-8-12(6-27)9-31-19/h2,5,8-11,14-16,18,20-21,32,34H,3-4H2,1H3,(H,33,36)/t11-,14-,15-,16?,18?,20?,21?/m0/s1
InChIKeyZAUNOSZTYZXTRY-YYLNOACTSA-N
XLogP1.72
TPSA142.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[(1S,2S)-2-(5-cyanopyrimidin-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-(5-cyanopyrimidin-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-(5-cyanopyrimidin-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 162370176) is 6-[(1S,2S)-2-(5-cyanopyrimidin-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-(5-cyanopyrimidin-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-(5-cyanopyrimidin-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 C[C@@H](c1ccc(C(F)(F)F)nc1)N1NC(C#N)C2C(=O)NC([C@H]3CC[C@@H]3c3ncc(C#N)cn3)NC21.
What is the InChIKey of 6-[(1S,2S)-2-(5-cyanopyrimidin-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 ZAUNOSZTYZXTRY-YYLNOACTSA-N. The full InChI is InChI=1S/C23H22F3N9O/c1-11(13-2-5-17(29-10-13)23(24,25)26)35-21-18(16(7-28)34-35)22(36)33-20(32-21)15-4-3-14(15)19-30-8-12(6-27)9-31-19/h2,5,8-11,14-16,18,20-21,32,34H,3-4H2,1H3,(H,33,36)/t11-,14-,15-,16?,18?,20?,21?/m0/s1.
What are the key properties of 6-[(1S,2S)-2-(5-cyanopyrimidin-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-(5-cyanopyrimidin-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 497.49 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S)-2-(5-cyanopyrimidin-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 162370176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).