(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C15H15FN6O3S — CID 58196459

IUPAC(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCS(=O)c1nc(N2CC[C@H](F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C15H15FN6O3S/c1-26(25)14-19-12-9(4-8-5-11(23)18-13(8)24)6-17-22(12)15(20-14)21-3-2-10(16)7-21/h4,6,10H,2-3,5,7H2,1H3,(H,18,23,24)/b8-4+/t10-,26?/m0/s1
InChIKeyZMPWQCQVCGWSER-HBNYNWKXSA-N
MW378.39 g/mol
LogP-0.16
Rot. Bonds3

About (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196459) has the molecular formula C15H15FN6O3S and a molecular weight of 378.39 g/mol. Its IUPAC name is (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196459
Molecular FormulaC15H15FN6O3S
Molecular Weight378.39 g/mol
Exact Mass378.09
IUPAC Name(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCS(=O)c1nc(N2CC[C@H](F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C15H15FN6O3S/c1-26(25)14-19-12-9(4-8-5-11(23)18-13(8)24)6-17-22(12)15(20-14)21-3-2-10(16)7-21/h4,6,10H,2-3,5,7H2,1H3,(H,18,23,24)/b8-4+/t10-,26?/m0/s1
InChIKeyZMPWQCQVCGWSER-HBNYNWKXSA-N
XLogP-0.16
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196459) is (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CS(=O)c1nc(N2CC[C@H](F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.
What is the InChIKey of (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is ZMPWQCQVCGWSER-HBNYNWKXSA-N. The full InChI is InChI=1S/C15H15FN6O3S/c1-26(25)14-19-12-9(4-8-5-11(23)18-13(8)24)6-17-22(12)15(20-14)21-3-2-10(16)7-21/h4,6,10H,2-3,5,7H2,1H3,(H,18,23,24)/b8-4+/t10-,26?/m0/s1.
What are the key properties of (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 378.39 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).