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

C21H27FN8O — CID 58196686

IUPAC(4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)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(N3CCCN(C)CC3)nc12
InChIInChI=1S/C21H27FN8O/c1-14-15(11-18(31)24-14)10-16-12-23-30-19(16)25-20(28-6-3-5-27(2)8-9-28)26-21(30)29-7-4-17(22)13-29/h10,12,17H,1,3-9,11,13H2,2H3,(H,24,31)/b15-10+/t17-/m1/s1
InChIKeyDRKNJAAZTBIVSH-IUYQLWOBSA-N
MW426.50 g/mol
LogP1.23
Rot. Bonds3

About (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)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-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 58196686) has the molecular formula C21H27FN8O and a molecular weight of 426.50 g/mol. Its IUPAC name is (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)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-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID58196686
Molecular FormulaC21H27FN8O
Molecular Weight426.50 g/mol
Exact Mass426.23
IUPAC Name(4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)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(N3CCCN(C)CC3)nc12
InChIInChI=1S/C21H27FN8O/c1-14-15(11-18(31)24-14)10-16-12-23-30-19(16)25-20(28-6-3-5-27(2)8-9-28)26-21(30)29-7-4-17(22)13-29/h10,12,17H,1,3-9,11,13H2,2H3,(H,24,31)/b15-10+/t17-/m1/s1
InChIKeyDRKNJAAZTBIVSH-IUYQLWOBSA-N
XLogP1.23
TPSA81.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)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-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 58196686) is (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)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-methyl-1,4-diazepan-1-yl)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-methyl-1,4-diazepan-1-yl)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(N3CCCN(C)CC3)nc12.
What is the InChIKey of (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is DRKNJAAZTBIVSH-IUYQLWOBSA-N. The full InChI is InChI=1S/C21H27FN8O/c1-14-15(11-18(31)24-14)10-16-12-23-30-19(16)25-20(28-6-3-5-27(2)8-9-28)26-21(30)29-7-4-17(22)13-29/h10,12,17H,1,3-9,11,13H2,2H3,(H,24,31)/b15-10+/t17-/m1/s1.
What are the key properties of (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)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-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 426.50 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 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-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 58196686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).