(6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid

C15H17F3N6O5 — CID 121483882

IUPAC(6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESC[C@H]1Cn2ncc(N3CC(C(=O)NNC(=O)C(F)(F)F)CC3=O)c2CN1C(=O)O
InChIInChI=1S/C15H17F3N6O5/c1-7-4-24-10(6-22(7)14(28)29)9(3-19-24)23-5-8(2-11(23)25)12(26)20-21-13(27)15(16,17)18/h3,7-8H,2,4-6H2,1H3,(H,20,26)(H,21,27)(H,28,29)/t7-,8?/m0/s1
InChIKeyWPFIDGSJFURAGV-JAMMHHFISA-N
MW418.33 g/mol
LogP-0.17
Rot. Bonds2

About (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid

(6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (PubChem CID 121483882) has the molecular formula C15H17F3N6O5 and a molecular weight of 418.33 g/mol. Its IUPAC name is (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
PubChem CID121483882
Molecular FormulaC15H17F3N6O5
Molecular Weight418.33 g/mol
Exact Mass418.12
IUPAC Name(6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESC[C@H]1Cn2ncc(N3CC(C(=O)NNC(=O)C(F)(F)F)CC3=O)c2CN1C(=O)O
InChIInChI=1S/C15H17F3N6O5/c1-7-4-24-10(6-22(7)14(28)29)9(3-19-24)23-5-8(2-11(23)25)12(26)20-21-13(27)15(16,17)18/h3,7-8H,2,4-6H2,1H3,(H,20,26)(H,21,27)(H,28,29)/t7-,8?/m0/s1
InChIKeyWPFIDGSJFURAGV-JAMMHHFISA-N
XLogP-0.17
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The IUPAC name of (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (CID 121483882) is (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.
What is the SMILES notation for (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The canonical SMILES for (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is C[C@H]1Cn2ncc(N3CC(C(=O)NNC(=O)C(F)(F)F)CC3=O)c2CN1C(=O)O.
What is the InChIKey of (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The InChIKey is WPFIDGSJFURAGV-JAMMHHFISA-N. The full InChI is InChI=1S/C15H17F3N6O5/c1-7-4-24-10(6-22(7)14(28)29)9(3-19-24)23-5-8(2-11(23)25)12(26)20-21-13(27)15(16,17)18/h3,7-8H,2,4-6H2,1H3,(H,20,26)(H,21,27)(H,28,29)/t7-,8?/m0/s1.
What are the key properties of (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
(6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid has a molecular weight of 418.33 g/mol, XLogP of -0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-3-[2-oxo-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is sourced from PubChem (CID 121483882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).