(4R)-1-(4-fluorophenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one

C21H21FN6O2 — CID 51588949

IUPAC(4R)-1-(4-fluorophenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
SMILESO=C([C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCC[C@H](c2[nH]nc3nccnc23)C1
InChIInChI=1S/C21H21FN6O2/c22-15-3-5-16(6-4-15)28-12-14(10-17(28)29)21(30)27-9-1-2-13(11-27)18-19-20(26-25-18)24-8-7-23-19/h3-8,13-14H,1-2,9-12H2,(H,24,25,26)/t13-,14+/m0/s1
InChIKeyPCKGMYSTVNPDCY-UONOGXRCSA-N
MW408.44 g/mol
LogP2.25
Rot. Bonds3

About (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one

(4R)-1-(4-fluorophenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 51588949) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-(4-fluorophenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
PubChem CID51588949
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name(4R)-1-(4-fluorophenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
SMILESO=C([C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCC[C@H](c2[nH]nc3nccnc23)C1
InChIInChI=1S/C21H21FN6O2/c22-15-3-5-16(6-4-15)28-12-14(10-17(28)29)21(30)27-9-1-2-13(11-27)18-19-20(26-25-18)24-8-7-23-19/h3-8,13-14H,1-2,9-12H2,(H,24,25,26)/t13-,14+/m0/s1
InChIKeyPCKGMYSTVNPDCY-UONOGXRCSA-N
XLogP2.25
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-1-(3-methoxyphenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 51597058
(4R)-1-(4-fluorophenyl)-4-[(3S)-3-(4-fluorophenyl)azepane-1-carbonyl]pyrrolidin-2-one
CID 99979673
3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2H-pyrazolo[3,4-b]pyrazine
CID 46965629
phenyl-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 51590018
(3-methoxyphenyl)-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 110234060
2-(4-chlorophenyl)-1-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 110234073
(4R)-1-phenyl-4-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 95158638
1-(3,4-difluorophenyl)-4-(3-ethynylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 126822518
1-(3,4-dimethylphenyl)-4-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 121069439
(7-chloro-4-methoxyquinolin-3-yl)-[(3R)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]methanone
CID 92611601
1-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 42569786
(4S)-1-(4-fluorophenyl)-4-[(2R)-2-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 92850355

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one (CID 51588949) is (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one is O=C([C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCC[C@H](c2[nH]nc3nccnc23)C1.
What is the InChIKey of (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is PCKGMYSTVNPDCY-UONOGXRCSA-N. The full InChI is InChI=1S/C21H21FN6O2/c22-15-3-5-16(6-4-15)28-12-14(10-17(28)29)21(30)27-9-1-2-13(11-27)18-19-20(26-25-18)24-8-7-23-19/h3-8,13-14H,1-2,9-12H2,(H,24,25,26)/t13-,14+/m0/s1.
What are the key properties of (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one?
(4R)-1-(4-fluorophenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 408.44 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(4-fluorophenyl)-4-[(3S)-3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 51588949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).