(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

C21H19F6N7O3 — CID 145121443

IUPAC(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
SMILESC[C@H]1Cn2ncc(N3CC(/C(N)=N/C(=O)C(F)(F)F)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H19F6N7O3/c1-9-6-34-15(8-32(9)20(37)30-11-3-12(22)17(24)13(23)4-11)14(5-29-34)33-7-10(2-16(33)35)18(28)31-19(36)21(25,26)27/h3-5,9-10H,2,6-8H2,1H3,(H,30,37)(H2,28,31,36)/t9-,10?/m0/s1
InChIKeyQJJQRTVQXLTKQC-RGURZIINSA-N
MW531.42 g/mol
LogP2.54
Rot. Bonds3

About (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

(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 (PubChem CID 145121443) has the molecular formula C21H19F6N7O3 and a molecular weight of 531.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145121443
Molecular FormulaC21H19F6N7O3
Molecular Weight531.42 g/mol
Exact Mass531.15
IUPAC Name(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
SMILESC[C@H]1Cn2ncc(N3CC(/C(N)=N/C(=O)C(F)(F)F)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H19F6N7O3/c1-9-6-34-15(8-32(9)20(37)30-11-3-12(22)17(24)13(23)4-11)14(5-29-34)33-7-10(2-16(33)35)18(28)31-19(36)21(25,26)27/h3-5,9-10H,2,6-8H2,1H3,(H,30,37)(H2,28,31,36)/t9-,10?/m0/s1
InChIKeyQJJQRTVQXLTKQC-RGURZIINSA-N
XLogP2.54
TPSA125.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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
(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)-N-(3,5-difluoro-4-methylphenyl)-6-methyl-3-[4-(morpholine-4-carbonyl)-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 163599843
methyl 3-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoate
CID 134179011
(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)-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
magnesium;tert-butyl (6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;carbanide;(6S)-3-[4-(2-hydroxypropan-2-yl)-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate;bromide
CID 159106214
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
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-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 134182632
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1Cn2ncc(N3CC(/C(N)=N/C(=O)C(F)(F)F)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of (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?
The InChIKey is QJJQRTVQXLTKQC-RGURZIINSA-N. The full InChI is InChI=1S/C21H19F6N7O3/c1-9-6-34-15(8-32(9)20(37)30-11-3-12(22)17(24)13(23)4-11)14(5-29-34)33-7-10(2-16(33)35)18(28)31-19(36)21(25,26)27/h3-5,9-10H,2,6-8H2,1H3,(H,30,37)(H2,28,31,36)/t9-,10?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 531.42 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145121443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).