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

C19H22FN7O3 — CID 58196755

IUPAC(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(N4CCC(F)C4)nc(NC4CCOCC4)nc23)C(=O)N1
InChIInChI=1S/C19H22FN7O3/c20-13-1-4-26(10-13)19-25-18(22-14-2-5-30-6-3-14)24-16-12(9-21-27(16)19)7-11-8-15(28)23-17(11)29/h7,9,13-14H,1-6,8,10H2,(H,22,24)(H,23,28,29)/b11-7+
InChIKeyGBPFCYYAISCANI-YRNVUSSQSA-N
MW415.43 g/mol
LogP0.69
Rot. Bonds4

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

(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196755) has the molecular formula C19H22FN7O3 and a molecular weight of 415.43 g/mol. Its IUPAC name is (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(oxan-4-ylamino)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-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196755
Molecular FormulaC19H22FN7O3
Molecular Weight415.43 g/mol
Exact Mass415.18
IUPAC Name(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(N4CCC(F)C4)nc(NC4CCOCC4)nc23)C(=O)N1
InChIInChI=1S/C19H22FN7O3/c20-13-1-4-26(10-13)19-25-18(22-14-2-5-30-6-3-14)24-16-12(9-21-27(16)19)7-11-8-15(28)23-17(11)29/h7,9,13-14H,1-6,8,10H2,(H,22,24)(H,23,28,29)/b11-7+
InChIKeyGBPFCYYAISCANI-YRNVUSSQSA-N
XLogP0.69
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(3-fluoropyrrolidin-1-yl)-2-(oxan-4-ylamino)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-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196755) is (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(oxan-4-ylamino)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-(oxan-4-ylamino)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-(oxan-4-ylamino)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(NC4CCOCC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is GBPFCYYAISCANI-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H22FN7O3/c20-13-1-4-26(10-13)19-25-18(22-14-2-5-30-6-3-14)24-16-12(9-21-27(16)19)7-11-8-15(28)23-17(11)29/h7,9,13-14H,1-6,8,10H2,(H,22,24)(H,23,28,29)/b11-7+.
What are the key properties of (3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 415.43 g/mol, XLogP of 0.69, 4 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-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).