4-(3,3-difluoropyrrolidine-1-carbonyl)-1-[(6S)-5-[hydroxy-(3,4,5-trifluoroanilino)methyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpyrrolidin-2-one

C24H27F5N6O3 — CID 166828069

IUPAC4-(3,3-difluoropyrrolidine-1-carbonyl)-1-[(6S)-5-[hydroxy-(3,4,5-trifluoroanilino)methyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpyrrolidin-2-one
SMILESC[C@H]1Cn2ncc(N3CC(C)(C(=O)N4CCC(F)(F)C4)CC3=O)c2CN1C(O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C24H27F5N6O3/c1-13-9-35-18(10-33(13)22(38)31-14-5-15(25)20(27)16(26)6-14)17(8-30-35)34-11-23(2,7-19(34)36)21(37)32-4-3-24(28,29)12-32/h5-6,8,13,22,31,38H,3-4,7,9-12H2,1-2H3/t13-,22?,23?/m0/s1
InChIKeyRQQBGRHYMSRNNO-FKWSPDBVSA-N
MW542.51 g/mol
LogP2.50
Rot. Bonds5

About 4-(3,3-difluoropyrrolidine-1-carbonyl)-1-[(6S)-5-[hydroxy-(3,4,5-trifluoroanilino)methyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpyrrolidin-2-one

4-(3,3-difluoropyrrolidine-1-carbonyl)-1-[(6S)-5-[hydroxy-(3,4,5-trifluoroanilino)methyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpyrrolidin-2-one (PubChem CID 166828069) has the molecular formula C24H27F5N6O3 and a molecular weight of 542.51 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidine-1-carbonyl)-1-[(6S)-5-[hydroxy-(3,4,5-trifluoroanilino)methyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolidine-1-carbonyl)-1-[(6S)-5-[hydroxy-(3,4,5-trifluoroanilino)methyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpyrrolidin-2-one
PubChem CID166828069
Molecular FormulaC24H27F5N6O3
Molecular Weight542.51 g/mol
Exact Mass542.21
IUPAC Name4-(3,3-difluoropyrrolidine-1-carbonyl)-1-[(6S)-5-[hydroxy-(3,4,5-trifluoroanilino)methyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpyrrolidin-2-one
SMILESC[C@H]1Cn2ncc(N3CC(C)(C(=O)N4CCC(F)(F)C4)CC3=O)c2CN1C(O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C24H27F5N6O3/c1-13-9-35-18(10-33(13)22(38)31-14-5-15(25)20(27)16(26)6-14)17(8-30-35)34-11-23(2,7-19(34)36)21(37)32-4-3-24(28,29)12-32/h5-6,8,13,22,31,38H,3-4,7,9-12H2,1-2H3/t13-,22?,23?/m0/s1
InChIKeyRQQBGRHYMSRNNO-FKWSPDBVSA-N
XLogP2.50
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[3-methyl-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboximidoyl]oxyethylideneazanium
CID 145121411
(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
(6S)-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 131749263
(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
(6S)-6-methyl-3-(2-oxo-4-phenylimidazolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484232
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
tert-butyl (6S)-3-[4-(hydroxymethyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121483890
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)-3-(3-cyano-2-methyl-5-oxopyrrolidin-1-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484394
(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
N-(3-chloro-4-fluorophenyl)-6-methyl-3-(4-methyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484605
(6S)-6-methyl-3-(3-methyl-1,2,5-thiadiazolidin-2-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 134182797

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropyrrolidine-1-carbonyl)-1-[(6S)-5-[hydroxy-(3,4,5-trifluoroanilino)methyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpyrrolidin-2-one?
The IUPAC name of 4-(3,3-difluoropyrrolidine-1-carbonyl)-1-[(6S)-5-[hydroxy-(3,4,5-trifluoroanilino)methyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpyrrolidin-2-one (CID 166828069) is 4-(3,3-difluoropyrrolidine-1-carbonyl)-1-[(6S)-5-[hydroxy-(3,4,5-trifluoroanilino)methyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for 4-(3,3-difluoropyrrolidine-1-carbonyl)-1-[(6S)-5-[hydroxy-(3,4,5-trifluoroanilino)methyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpyrrolidin-2-one?
The canonical SMILES for 4-(3,3-difluoropyrrolidine-1-carbonyl)-1-[(6S)-5-[hydroxy-(3,4,5-trifluoroanilino)methyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpyrrolidin-2-one is C[C@H]1Cn2ncc(N3CC(C)(C(=O)N4CCC(F)(F)C4)CC3=O)c2CN1C(O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-(3,3-difluoropyrrolidine-1-carbonyl)-1-[(6S)-5-[hydroxy-(3,4,5-trifluoroanilino)methyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpyrrolidin-2-one?
The InChIKey is RQQBGRHYMSRNNO-FKWSPDBVSA-N. The full InChI is InChI=1S/C24H27F5N6O3/c1-13-9-35-18(10-33(13)22(38)31-14-5-15(25)20(27)16(26)6-14)17(8-30-35)34-11-23(2,7-19(34)36)21(37)32-4-3-24(28,29)12-32/h5-6,8,13,22,31,38H,3-4,7,9-12H2,1-2H3/t13-,22?,23?/m0/s1.
What are the key properties of 4-(3,3-difluoropyrrolidine-1-carbonyl)-1-[(6S)-5-[hydroxy-(3,4,5-trifluoroanilino)methyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpyrrolidin-2-one?
4-(3,3-difluoropyrrolidine-1-carbonyl)-1-[(6S)-5-[hydroxy-(3,4,5-trifluoroanilino)methyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpyrrolidin-2-one has a molecular weight of 542.51 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropyrrolidine-1-carbonyl)-1-[(6S)-5-[hydroxy-(3,4,5-trifluoroanilino)methyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 166828069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).