(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

C23H25F3N8O2 — CID 71621864

IUPAC(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3ccnn3CC(F)(F)F)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1
InChIInChI=1S/C23H25F3N8O2/c1-14-10-33-20(29-21(14)31-11-15(9-27)19(35)12-31)8-16(30-33)17-4-2-3-7-32(17)22(36)18-5-6-28-34(18)13-23(24,25)26/h5-6,8,10,15,17,19,35H,2-4,7,11-13H2,1H3/t15-,17+,19+/m1/s1
InChIKeyTUKONYDEGAMPCN-AYBZRNKSSA-N
MW502.50 g/mol
LogP2.48
Rot. Bonds4

About (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (PubChem CID 71621864) has the molecular formula C23H25F3N8O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
PubChem CID71621864
Molecular FormulaC23H25F3N8O2
Molecular Weight502.50 g/mol
Exact Mass502.21
IUPAC Name(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3ccnn3CC(F)(F)F)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1
InChIInChI=1S/C23H25F3N8O2/c1-14-10-33-20(29-21(14)31-11-15(9-27)19(35)12-31)8-16(30-33)17-4-2-3-7-32(17)22(36)18-5-6-28-34(18)13-23(24,25)26/h5-6,8,10,15,17,19,35H,2-4,7,11-13H2,1H3/t15-,17+,19+/m1/s1
InChIKeyTUKONYDEGAMPCN-AYBZRNKSSA-N
XLogP2.48
TPSA115.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (CID 71621864) is (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccnn3CC(F)(F)F)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1.
What is the InChIKey of (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The InChIKey is TUKONYDEGAMPCN-AYBZRNKSSA-N. The full InChI is InChI=1S/C23H25F3N8O2/c1-14-10-33-20(29-21(14)31-11-15(9-27)19(35)12-31)8-16(30-33)17-4-2-3-7-32(17)22(36)18-5-6-28-34(18)13-23(24,25)26/h5-6,8,10,15,17,19,35H,2-4,7,11-13H2,1H3/t15-,17+,19+/m1/s1.
What are the key properties of (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile has a molecular weight of 502.50 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 71621864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).