(3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C23H24FN7O2 — CID 58196521

IUPAC(3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESC[C@H](Nc1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1
InChIInChI=1S/C23H24FN7O2/c1-13(15-5-6-15)27-22-29-20-17(10-16-11-19(32)28-21(16)33)12-26-31(20)23(30-22)25-8-7-14-3-2-4-18(24)9-14/h2-4,9-10,12-13,15H,5-8,11H2,1H3,(H,28,32,33)(H2,25,27,29,30)/b16-10+/t13-/m0/s1
InChIKeyIATUQVHATXXHLE-RKPNYOAGSA-N
MW449.49 g/mol
LogP2.56
Rot. Bonds8

About (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196521) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196521
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name(3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESC[C@H](Nc1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1
InChIInChI=1S/C23H24FN7O2/c1-13(15-5-6-15)27-22-29-20-17(10-16-11-19(32)28-21(16)33)12-26-31(20)23(30-22)25-8-7-14-3-2-4-18(24)9-14/h2-4,9-10,12-13,15H,5-8,11H2,1H3,(H,28,32,33)(H2,25,27,29,30)/b16-10+/t13-/m0/s1
InChIKeyIATUQVHATXXHLE-RKPNYOAGSA-N
XLogP2.56
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.56
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-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196521) is (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is C[C@H](Nc1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1.
What is the InChIKey of (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is IATUQVHATXXHLE-RKPNYOAGSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-13(15-5-6-15)27-22-29-20-17(10-16-11-19(32)28-21(16)33)12-26-31(20)23(30-22)25-8-7-14-3-2-4-18(24)9-14/h2-4,9-10,12-13,15H,5-8,11H2,1H3,(H,28,32,33)(H2,25,27,29,30)/b16-10+/t13-/m0/s1.
What are the key properties of (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 449.49 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).