(4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one

C21H26FN7O2 — CID 58196870

IUPAC(4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(N3CC[C@@H](F)C3)nc(NC3CCC(O)CC3)nc12
InChIInChI=1S/C21H26FN7O2/c1-12-13(9-18(31)24-12)8-14-10-23-29-19(14)26-20(25-16-2-4-17(30)5-3-16)27-21(29)28-7-6-15(22)11-28/h8,10,15-17,30H,1-7,9,11H2,(H,24,31)(H,25,26)/b13-8+/t15-,16?,17?/m1/s1
InChIKeyAMUPIPOYDQIGIN-FJZXMVGBSA-N
MW427.48 g/mol
LogP1.80
Rot. Bonds4

About (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 58196870) has the molecular formula C21H26FN7O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID58196870
Molecular FormulaC21H26FN7O2
Molecular Weight427.48 g/mol
Exact Mass427.21
IUPAC Name(4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(N3CC[C@@H](F)C3)nc(NC3CCC(O)CC3)nc12
InChIInChI=1S/C21H26FN7O2/c1-12-13(9-18(31)24-12)8-14-10-23-29-19(14)26-20(25-16-2-4-17(30)5-3-16)27-21(29)28-7-6-15(22)11-28/h8,10,15-17,30H,1-7,9,11H2,(H,24,31)(H,25,26)/b13-8+/t15-,16?,17?/m1/s1
InChIKeyAMUPIPOYDQIGIN-FJZXMVGBSA-N
XLogP1.80
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one 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 (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 58196870) is (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(N3CC[C@@H](F)C3)nc(NC3CCC(O)CC3)nc12.
What is the InChIKey of (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is AMUPIPOYDQIGIN-FJZXMVGBSA-N. The full InChI is InChI=1S/C21H26FN7O2/c1-12-13(9-18(31)24-12)8-14-10-23-29-19(14)26-20(25-16-2-4-17(30)5-3-16)27-21(29)28-7-6-15(22)11-28/h8,10,15-17,30H,1-7,9,11H2,(H,24,31)(H,25,26)/b13-8+/t15-,16?,17?/m1/s1.
What are the key properties of (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
(4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 427.48 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 58196870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).