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

C23H17F5N8O2 — CID 137357034

IUPAC6-[(1S,2S)-2-[5-(difluoromethoxy)pyrimidin-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(OC(F)F)cn3)nc21
InChIInChI=1S/C23H17F5N8O2/c1-10(11-2-5-16(30-7-11)23(26,27)28)36-20-17(15(6-29)35-36)21(37)34-19(33-20)14-4-3-13(14)18-31-8-12(9-32-18)38-22(24)25/h2,5,7-10,13-14,22H,3-4H2,1H3,(H,33,34,37)/t10-,13-,14-/m0/s1
InChIKeyHHQGAUAHYUEZOF-BPNCWPANSA-N
MW532.43 g/mol
LogP4.07
Rot. Bonds6

About 6-[(1S,2S)-2-[5-(difluoromethoxy)pyrimidin-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-(difluoromethoxy)pyrimidin-2-yl]cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 137357034) has the molecular formula C23H17F5N8O2 and a molecular weight of 532.43 g/mol. Its IUPAC name is 6-[(1S,2S)-2-[5-(difluoromethoxy)pyrimidin-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-(difluoromethoxy)pyrimidin-2-yl]cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
PubChem CID137357034
Molecular FormulaC23H17F5N8O2
Molecular Weight532.43 g/mol
Exact Mass532.14
IUPAC Name6-[(1S,2S)-2-[5-(difluoromethoxy)pyrimidin-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(OC(F)F)cn3)nc21
InChIInChI=1S/C23H17F5N8O2/c1-10(11-2-5-16(30-7-11)23(26,27)28)36-20-17(15(6-29)35-36)21(37)34-19(33-20)14-4-3-13(14)18-31-8-12(9-32-18)38-22(24)25/h2,5,7-10,13-14,22H,3-4H2,1H3,(H,33,34,37)/t10-,13-,14-/m0/s1
InChIKeyHHQGAUAHYUEZOF-BPNCWPANSA-N
XLogP4.07
TPSA135.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S)-2-[5-(difluoromethoxy)pyrimidin-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-(difluoromethoxy)pyrimidin-2-yl]cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 137357034) is 6-[(1S,2S)-2-[5-(difluoromethoxy)pyrimidin-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-(difluoromethoxy)pyrimidin-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-(difluoromethoxy)pyrimidin-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(OC(F)F)cn3)nc21.
What is the InChIKey of 6-[(1S,2S)-2-[5-(difluoromethoxy)pyrimidin-2-yl]cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The InChIKey is HHQGAUAHYUEZOF-BPNCWPANSA-N. The full InChI is InChI=1S/C23H17F5N8O2/c1-10(11-2-5-16(30-7-11)23(26,27)28)36-20-17(15(6-29)35-36)21(37)34-19(33-20)14-4-3-13(14)18-31-8-12(9-32-18)38-22(24)25/h2,5,7-10,13-14,22H,3-4H2,1H3,(H,33,34,37)/t10-,13-,14-/m0/s1.
What are the key properties of 6-[(1S,2S)-2-[5-(difluoromethoxy)pyrimidin-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-(difluoromethoxy)pyrimidin-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 532.43 g/mol, XLogP of 4.07, 6 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-(difluoromethoxy)pyrimidin-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 137357034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).