(3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C21H17Cl2FN6O3 — CID 58314892

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESC[C@@H](Oc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H17Cl2FN6O3/c1-9(16-13(22)4-5-14(24)17(16)23)33-21-28-18-11(6-10-7-15(31)27-19(10)32)8-25-30(18)20(29-21)26-12-2-3-12/h4-6,8-9,12H,2-3,7H2,1H3,(H,26,28,29)(H,27,31,32)/b10-6+/t9-/m1/s1
InChIKeyLFMPQQUUXMXXRR-ZFZMKPAXSA-N
MW491.31 g/mol
LogP3.71
Rot. Bonds6

About (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314892) has the molecular formula C21H17Cl2FN6O3 and a molecular weight of 491.31 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314892
Molecular FormulaC21H17Cl2FN6O3
Molecular Weight491.31 g/mol
Exact Mass490.07
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESC[C@@H](Oc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H17Cl2FN6O3/c1-9(16-13(22)4-5-14(24)17(16)23)33-21-28-18-11(6-10-7-15(31)27-19(10)32)8-25-30(18)20(29-21)26-12-2-3-12/h4-6,8-9,12H,2-3,7H2,1H3,(H,26,28,29)(H,27,31,32)/b10-6+/t9-/m1/s1
InChIKeyLFMPQQUUXMXXRR-ZFZMKPAXSA-N
XLogP3.71
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.31
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196767
4-O-benzyl 1-O-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] 2-methylbutanedioate
CID 58196819
(3E)-3-[[2-[(2-chloro-4-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313948
(3E)-3-[[2-[(2-chloro-6-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313963
(3E)-3-[[2-[(4-chloro-2-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314001
(3E)-3-[[2-(5-chloro-2-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314190
(3E)-3-[[4-(cyclopropylamino)-2-(4-fluoro-2-methylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314391
(3E)-3-[[2-[[(1R)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314421
(3E)-3-[[5-[(2-chloro-6-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314573
(3E)-3-[[2-[(2-chloro-3-fluorophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314614
(3E)-3-[[2-(4-chloro-3-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314662
(3E)-3-[[2-(4-chloro-2-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314683

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314892) is (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is C[C@@H](Oc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is LFMPQQUUXMXXRR-ZFZMKPAXSA-N. The full InChI is InChI=1S/C21H17Cl2FN6O3/c1-9(16-13(22)4-5-14(24)17(16)23)33-21-28-18-11(6-10-7-15(31)27-19(10)32)8-25-30(18)20(29-21)26-12-2-3-12/h4-6,8-9,12H,2-3,7H2,1H3,(H,26,28,29)(H,27,31,32)/b10-6+/t9-/m1/s1.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 491.31 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).