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

C21H27FN8O2 — CID 58196438

IUPAC(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(N4CCC(F)C4)nc(NCCCN4CCCC4)nc23)C(=O)N1
InChIInChI=1S/C21H27FN8O2/c22-16-4-9-29(13-16)21-27-20(23-5-3-8-28-6-1-2-7-28)26-18-15(12-24-30(18)21)10-14-11-17(31)25-19(14)32/h10,12,16H,1-9,11,13H2,(H,23,26)(H,25,31,32)/b14-10+
InChIKeyYUIYVJOHZCLSRC-GXDHUFHOSA-N
MW442.50 g/mol
LogP1.00
Rot. Bonds7

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

(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196438) has the molecular formula C21H27FN8O2 and a molecular weight of 442.50 g/mol. Its IUPAC name is (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196438
Molecular FormulaC21H27FN8O2
Molecular Weight442.50 g/mol
Exact Mass442.22
IUPAC Name(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(N4CCC(F)C4)nc(NCCCN4CCCC4)nc23)C(=O)N1
InChIInChI=1S/C21H27FN8O2/c22-16-4-9-29(13-16)21-27-20(23-5-3-8-28-6-1-2-7-28)26-18-15(12-24-30(18)21)10-14-11-17(31)25-19(14)32/h10,12,16H,1-9,11,13H2,(H,23,26)(H,25,31,32)/b14-10+
InChIKeyYUIYVJOHZCLSRC-GXDHUFHOSA-N
XLogP1.00
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-fluoropyrrolidin-1-yl)-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196438) is (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(N4CCC(F)C4)nc(NCCCN4CCCC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is YUIYVJOHZCLSRC-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H27FN8O2/c22-16-4-9-29(13-16)21-27-20(23-5-3-8-28-6-1-2-7-28)26-18-15(12-24-30(18)21)10-14-11-17(31)25-19(14)32/h10,12,16H,1-9,11,13H2,(H,23,26)(H,25,31,32)/b14-10+.
What are the key properties of (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 442.50 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).