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

C16H15F4N7O2 — CID 58313790

IUPAC(3E)-3-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NCC(F)(F)F)nc(N4CC[C@@H](F)C4)nc23)C(=O)N1
InChIInChI=1S/C16H15F4N7O2/c17-10-1-2-26(6-10)15-24-12-9(3-8-4-11(28)23-13(8)29)5-22-27(12)14(25-15)21-7-16(18,19)20/h3,5,10H,1-2,4,6-7H2,(H,21,24,25)(H,23,28,29)/b8-3+/t10-/m1/s1
InChIKeyKIQUZRFIAVMQQP-SIUBYYJGSA-N
MW413.34 g/mol
LogP1.08
Rot. Bonds4

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

(3E)-3-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313790) has the molecular formula C16H15F4N7O2 and a molecular weight of 413.34 g/mol. Its IUPAC name is (3E)-3-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58313790
Molecular FormulaC16H15F4N7O2
Molecular Weight413.34 g/mol
Exact Mass413.12
IUPAC Name(3E)-3-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NCC(F)(F)F)nc(N4CC[C@@H](F)C4)nc23)C(=O)N1
InChIInChI=1S/C16H15F4N7O2/c17-10-1-2-26(6-10)15-24-12-9(3-8-4-11(28)23-13(8)29)5-22-27(12)14(25-15)21-7-16(18,19)20/h3,5,10H,1-2,4,6-7H2,(H,21,24,25)(H,23,28,29)/b8-3+/t10-/m1/s1
InChIKeyKIQUZRFIAVMQQP-SIUBYYJGSA-N
XLogP1.08
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 51.08
H-Bond Donors ≤ 52
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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Related Compounds

(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
(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
(3E)-3-[[4-(cyclopropylamino)-2-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196492
(3E)-3-[[2-(3-fluoropyrrolidin-1-yl)-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196504
(3E)-3-[[2-(cyclopropylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196529
(4E)-4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 58196537
(3E)-3-[[2-(1-cyclopropylethylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196551
(3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196598
(4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 58196601
(4E)-4-[[2-(dimethylamino)-4-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 58196622
(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196634
(3E)-3-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196638

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58313790) is (3E)-3-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NCC(F)(F)F)nc(N4CC[C@@H](F)C4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is KIQUZRFIAVMQQP-SIUBYYJGSA-N. The full InChI is InChI=1S/C16H15F4N7O2/c17-10-1-2-26(6-10)15-24-12-9(3-8-4-11(28)23-13(8)29)5-22-27(12)14(25-15)21-7-16(18,19)20/h3,5,10H,1-2,4,6-7H2,(H,21,24,25)(H,23,28,29)/b8-3+/t10-/m1/s1.
What are the key properties of (3E)-3-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 413.34 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).