(3E)-3-[[4-(cyclopropylamino)-2-(2,2-difluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C15H15F2N7O2 — CID 58314262

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-(2,2-difluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCC(F)F)nc23)C(=O)N1
InChIInChI=1S/C15H15F2N7O2/c16-10(17)6-18-14-22-12-8(3-7-4-11(25)21-13(7)26)5-19-24(12)15(23-14)20-9-1-2-9/h3,5,9-10H,1-2,4,6H2,(H,21,25,26)(H2,18,20,22,23)/b7-3+
InChIKeyGRLAHPSOQDLHJO-XVNBXDOJSA-N
MW363.33 g/mol
LogP0.81
Rot. Bonds6

About (3E)-3-[[4-(cyclopropylamino)-2-(2,2-difluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-(2,2-difluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314262) has the molecular formula C15H15F2N7O2 and a molecular weight of 363.33 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(2,2-difluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-(2,2-difluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314262
Molecular FormulaC15H15F2N7O2
Molecular Weight363.33 g/mol
Exact Mass363.13
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-(2,2-difluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCC(F)F)nc23)C(=O)N1
InChIInChI=1S/C15H15F2N7O2/c16-10(17)6-18-14-22-12-8(3-7-4-11(25)21-13(7)26)5-19-24(12)15(23-14)20-9-1-2-9/h3,5,9-10H,1-2,4,6H2,(H,21,25,26)(H2,18,20,22,23)/b7-3+
InChIKeyGRLAHPSOQDLHJO-XVNBXDOJSA-N
XLogP0.81
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 50.81
H-Bond Donors ≤ 53
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-(cyclopropylamino)-2-(2,2-difluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(2,2-difluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314262) is (3E)-3-[[4-(cyclopropylamino)-2-(2,2-difluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-(2,2-difluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-(2,2-difluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCC(F)F)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-(2,2-difluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is GRLAHPSOQDLHJO-XVNBXDOJSA-N. The full InChI is InChI=1S/C15H15F2N7O2/c16-10(17)6-18-14-22-12-8(3-7-4-11(25)21-13(7)26)5-19-24(12)15(23-14)20-9-1-2-9/h3,5,9-10H,1-2,4,6H2,(H,21,25,26)(H2,18,20,22,23)/b7-3+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-(2,2-difluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-(2,2-difluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 363.33 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-(2,2-difluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).