(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

C22H29FN8O2 — CID 58196598

IUPAC(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
SMILESCN(C)C1CCC(Nc2nc(N3CCC(F)C3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1
InChIInChI=1S/C22H29FN8O2/c1-29(2)17-5-3-16(4-6-17)25-21-27-19-14(9-13-10-18(32)26-20(13)33)11-24-31(19)22(28-21)30-8-7-15(23)12-30/h9,11,15-17H,3-8,10,12H2,1-2H3,(H,25,27)(H,26,32,33)/b13-9+
InChIKeyJFUCELRXFKIYMF-UKTHLTGXSA-N
MW456.53 g/mol
LogP1.39
Rot. Bonds5

About (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

(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 (PubChem CID 58196598) has the molecular formula C22H29FN8O2 and a molecular weight of 456.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58196598
Molecular FormulaC22H29FN8O2
Molecular Weight456.53 g/mol
Exact Mass456.24
IUPAC Name(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
SMILESCN(C)C1CCC(Nc2nc(N3CCC(F)C3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1
InChIInChI=1S/C22H29FN8O2/c1-29(2)17-5-3-16(4-6-17)25-21-27-19-14(9-13-10-18(32)26-20(13)33)11-24-31(19)22(28-21)30-8-7-15(23)12-30/h9,11,15-17H,3-8,10,12H2,1-2H3,(H,25,27)(H,26,32,33)/b13-9+
InChIKeyJFUCELRXFKIYMF-UKTHLTGXSA-N
XLogP1.39
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 51.39
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-[[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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C1CCC(Nc2nc(N3CCC(F)C3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.
What is the InChIKey of (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?
The InChIKey is JFUCELRXFKIYMF-UKTHLTGXSA-N. The full InChI is InChI=1S/C22H29FN8O2/c1-29(2)17-5-3-16(4-6-17)25-21-27-19-14(9-13-10-18(32)26-20(13)33)11-24-31(19)22(28-21)30-8-7-15(23)12-30/h9,11,15-17H,3-8,10,12H2,1-2H3,(H,25,27)(H,26,32,33)/b13-9+.
What are the key properties of (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?
(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 has a molecular weight of 456.53 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58196598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).