(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one

C20H17ClFN7O — CID 58196580

IUPAC(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(Nc3cc(Cl)ccc3F)nc12
InChIInChI=1S/C20H17ClFN7O/c1-10-11(7-17(30)24-10)6-12-9-23-29-18(12)27-19(28-20(29)25-14-3-4-14)26-16-8-13(21)2-5-15(16)22/h2,5-6,8-9,14H,1,3-4,7H2,(H,24,30)(H2,25,26,27,28)/b11-6+
InChIKeyDTBLZOAFMOAQDK-IZZDOVSWSA-N
MW425.86 g/mol
LogP3.65
Rot. Bonds5

About (4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 58196580) has the molecular formula C20H17ClFN7O and a molecular weight of 425.86 g/mol. Its IUPAC name is (4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID58196580
Molecular FormulaC20H17ClFN7O
Molecular Weight425.86 g/mol
Exact Mass425.12
IUPAC Name(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(Nc3cc(Cl)ccc3F)nc12
InChIInChI=1S/C20H17ClFN7O/c1-10-11(7-17(30)24-10)6-12-9-23-29-18(12)27-19(28-20(29)25-14-3-4-14)26-16-8-13(21)2-5-15(16)22/h2,5-6,8-9,14H,1,3-4,7H2,(H,24,30)(H2,25,26,27,28)/b11-6+
InChIKeyDTBLZOAFMOAQDK-IZZDOVSWSA-N
XLogP3.65
TPSA96.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of (4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 58196580) is (4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for (4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for (4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(Nc3cc(Cl)ccc3F)nc12.
What is the InChIKey of (4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is DTBLZOAFMOAQDK-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H17ClFN7O/c1-10-11(7-17(30)24-10)6-12-9-23-29-18(12)27-19(28-20(29)25-14-3-4-14)26-16-8-13(21)2-5-15(16)22/h2,5-6,8-9,14H,1,3-4,7H2,(H,24,30)(H2,25,26,27,28)/b11-6+.
What are the key properties of (4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 425.86 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 58196580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).