(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-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C61H58F3N19O9S2 — CID 160825114

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;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCS(=O)(=O)c1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CS(=O)c1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.C[C@H](Nc1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1
InChIInChI=1S/C23H24FN7O2.C19H17FN6O4S.C19H17FN6O3S/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;1-31(29,30)19-24-16-13(8-12-9-15(27)23-17(12)28)10-22-26(16)18(25-19)21-6-5-11-3-2-4-14(20)7-11;1-30(29)19-24-16-13(8-12-9-15(27)23-17(12)28)10-22-26(16)18(25-19)21-6-5-11-3-2-4-14(20)7-11/h2-4,9-10,12-13,15H,5-8,11H2,1H3,(H,28,32,33)(H2,25,27,29,30);2-4,7-8,10H,5-6,9H2,1H3,(H,21,24,25)(H,23,27,28);2-4,7-8,10H,5-6,9H2,1H3,(H,21,24,25)(H,23,27,28)/b16-10+;2*12-8+/t13-;;/m0../s1
InChIKeySGBBPHKYKVILTP-DPKLXWMMSA-N
MW1322.39 g/mol
LogP4.39
Rot. Bonds20

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-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[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;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 160825114) has the molecular formula C61H58F3N19O9S2 and a molecular weight of 1322.39 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;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[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;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID160825114
Molecular FormulaC61H58F3N19O9S2
Molecular Weight1322.39 g/mol
Exact Mass1321.41
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;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCS(=O)(=O)c1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CS(=O)c1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.C[C@H](Nc1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1
InChIInChI=1S/C23H24FN7O2.C19H17FN6O4S.C19H17FN6O3S/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;1-31(29,30)19-24-16-13(8-12-9-15(27)23-17(12)28)10-22-26(16)18(25-19)21-6-5-11-3-2-4-14(20)7-11;1-30(29)19-24-16-13(8-12-9-15(27)23-17(12)28)10-22-26(16)18(25-19)21-6-5-11-3-2-4-14(20)7-11/h2-4,9-10,12-13,15H,5-8,11H2,1H3,(H,28,32,33)(H2,25,27,29,30);2-4,7-8,10H,5-6,9H2,1H3,(H,21,24,25)(H,23,27,28);2-4,7-8,10H,5-6,9H2,1H3,(H,21,24,25)(H,23,27,28)/b16-10+;2*12-8+/t13-;;/m0../s1
InChIKeySGBBPHKYKVILTP-DPKLXWMMSA-N
XLogP4.39
TPSA367.08 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.39
LogP ≤ 54.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (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-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[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;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 160825114) 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;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[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;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[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;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CS(=O)(=O)c1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CS(=O)c1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.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;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is SGBBPHKYKVILTP-DPKLXWMMSA-N. The full InChI is InChI=1S/C23H24FN7O2.C19H17FN6O4S.C19H17FN6O3S/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;1-31(29,30)19-24-16-13(8-12-9-15(27)23-17(12)28)10-22-26(16)18(25-19)21-6-5-11-3-2-4-14(20)7-11;1-30(29)19-24-16-13(8-12-9-15(27)23-17(12)28)10-22-26(16)18(25-19)21-6-5-11-3-2-4-14(20)7-11/h2-4,9-10,12-13,15H,5-8,11H2,1H3,(H,28,32,33)(H2,25,27,29,30);2-4,7-8,10H,5-6,9H2,1H3,(H,21,24,25)(H,23,27,28);2-4,7-8,10H,5-6,9H2,1H3,(H,21,24,25)(H,23,27,28)/b16-10+;2*12-8+/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-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[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;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 1322.39 g/mol, XLogP of 4.39, 20 rotatable bonds, 7 hydrogen bond donors, and 25 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;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 160825114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).