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

C20H24FN7O2 — CID 58196744

IUPAC(4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-(1,4-oxazepan-4-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(N3CCCOCC3)nc12
InChIInChI=1S/C20H24FN7O2/c1-13-14(10-17(29)23-13)9-15-11-22-28-18(15)24-19(26-4-2-7-30-8-6-26)25-20(28)27-5-3-16(21)12-27/h9,11,16H,1-8,10,12H2,(H,23,29)/b14-9+/t16-/m1/s1
InChIKeyDBQTZGFIDKFYMA-SCZPIIQISA-N
MW413.46 g/mol
LogP1.32
Rot. Bonds3

About (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-(1,4-oxazepan-4-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-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 58196744) has the molecular formula C20H24FN7O2 and a molecular weight of 413.46 g/mol. Its IUPAC name is (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-(1,4-oxazepan-4-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-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID58196744
Molecular FormulaC20H24FN7O2
Molecular Weight413.46 g/mol
Exact Mass413.20
IUPAC Name(4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-(1,4-oxazepan-4-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(N3CCCOCC3)nc12
InChIInChI=1S/C20H24FN7O2/c1-13-14(10-17(29)23-13)9-15-11-22-28-18(15)24-19(26-4-2-7-30-8-6-26)25-20(28)27-5-3-16(21)12-27/h9,11,16H,1-8,10,12H2,(H,23,29)/b14-9+/t16-/m1/s1
InChIKeyDBQTZGFIDKFYMA-SCZPIIQISA-N
XLogP1.32
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.32
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-(1,4-oxazepan-4-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-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 58196744) is (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-(1,4-oxazepan-4-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-(1,4-oxazepan-4-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-(1,4-oxazepan-4-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(N3CCCOCC3)nc12.
What is the InChIKey of (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is DBQTZGFIDKFYMA-SCZPIIQISA-N. The full InChI is InChI=1S/C20H24FN7O2/c1-13-14(10-17(29)23-13)9-15-11-22-28-18(15)24-19(26-4-2-7-30-8-6-26)25-20(28)27-5-3-16(21)12-27/h9,11,16H,1-8,10,12H2,(H,23,29)/b14-9+/t16-/m1/s1.
What are the key properties of (4E)-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]-2-(1,4-oxazepan-4-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-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 413.46 g/mol, XLogP of 1.32, 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-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 58196744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).