1-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]pyrrolidine-2,5-dione

C23H22F3N5O4 — CID 147379410

IUPAC1-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]pyrrolidine-2,5-dione
SMILESC[C@H]1Cn2ncc(N3CC(N4C(=O)CCC4=O)CC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C23H22F3N5O4/c1-12-9-30-18(11-28(12)21(34)6-13-4-15(24)23(26)16(25)5-13)17(8-27-30)29-10-14(7-22(29)35)31-19(32)2-3-20(31)33/h4-5,8,12,14H,2-3,6-7,9-11H2,1H3/t12-,14?/m0/s1
InChIKeyDKRAKBWGYQLDCL-NBFOIZRFSA-N
MW489.45 g/mol
LogP1.53
Rot. Bonds4

About 1-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]pyrrolidine-2,5-dione

1-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]pyrrolidine-2,5-dione (PubChem CID 147379410) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is 1-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]pyrrolidine-2,5-dione
PubChem CID147379410
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Name1-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]pyrrolidine-2,5-dione
SMILESC[C@H]1Cn2ncc(N3CC(N4C(=O)CCC4=O)CC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C23H22F3N5O4/c1-12-9-30-18(11-28(12)21(34)6-13-4-15(24)23(26)16(25)5-13)17(8-27-30)29-10-14(7-22(29)35)31-19(32)2-3-20(31)33/h4-5,8,12,14H,2-3,6-7,9-11H2,1H3/t12-,14?/m0/s1
InChIKeyDKRAKBWGYQLDCL-NBFOIZRFSA-N
XLogP1.53
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(methylamino)-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one
CID 160999185
4-(methoxymethyl)-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one
CID 159200289
N-methyl-N-[[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide
CID 146997395
1-benzoyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazolidin-4-one
CID 152868803
1-[(6S)-3-(4-hydroxy-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
CID 159935768
1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 121484318
1-[(6S)-6-methyl-3-morpholin-4-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
CID 159224385
1-[(6S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
CID 147739449
(6S)-3-[2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 145440401
(6S)-6-methyl-3-[2-oxo-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]pyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 145121443
methyl (2S)-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-2-carboxylate
CID 145440329
(6S)-6-methyl-3-(3-oxomorpholin-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121483849

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]pyrrolidine-2,5-dione (CID 147379410) is 1-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]pyrrolidine-2,5-dione is C[C@H]1Cn2ncc(N3CC(N4C(=O)CCC4=O)CC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]pyrrolidine-2,5-dione?
The InChIKey is DKRAKBWGYQLDCL-NBFOIZRFSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-12-9-30-18(11-28(12)21(34)6-13-4-15(24)23(26)16(25)5-13)17(8-27-30)29-10-14(7-22(29)35)31-19(32)2-3-20(31)33/h4-5,8,12,14H,2-3,6-7,9-11H2,1H3/t12-,14?/m0/s1.
What are the key properties of 1-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]pyrrolidine-2,5-dione?
1-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]pyrrolidine-2,5-dione has a molecular weight of 489.45 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 147379410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).