(3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C25H25ClFN7O3 — CID 58196558

IUPAC(3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(N)C(=O)CCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O
InChIInChI=1S/C25H25ClFN7O3/c1-13(28)20(35)6-7-33-23(36)9-14(25(33)37)8-15-12-29-34-22(30-17-3-4-17)11-21(32-24(15)34)31-19-10-16(26)2-5-18(19)27/h2,5,8,10-13,17,30H,3-4,6-7,9,28H2,1H3,(H,31,32)/b14-8+
InChIKeyWHTFRLMUZMOAAV-RIYZIHGNSA-N
MW525.97 g/mol
LogP3.29
Rot. Bonds9

About (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196558) has the molecular formula C25H25ClFN7O3 and a molecular weight of 525.97 g/mol. Its IUPAC name is (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196558
Molecular FormulaC25H25ClFN7O3
Molecular Weight525.97 g/mol
Exact Mass525.17
IUPAC Name(3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(N)C(=O)CCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O
InChIInChI=1S/C25H25ClFN7O3/c1-13(28)20(35)6-7-33-23(36)9-14(25(33)37)8-15-12-29-34-22(30-17-3-4-17)11-21(32-24(15)34)31-19-10-16(26)2-5-18(19)27/h2,5,8,10-13,17,30H,3-4,6-7,9,28H2,1H3,(H,31,32)/b14-8+
InChIKeyWHTFRLMUZMOAAV-RIYZIHGNSA-N
XLogP3.29
TPSA134.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.97
LogP ≤ 53.29
H-Bond Donors ≤ 53
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)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196558) is (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CC(N)C(=O)CCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O.
What is the InChIKey of (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is WHTFRLMUZMOAAV-RIYZIHGNSA-N. The full InChI is InChI=1S/C25H25ClFN7O3/c1-13(28)20(35)6-7-33-23(36)9-14(25(33)37)8-15-12-29-34-22(30-17-3-4-17)11-21(32-24(15)34)31-19-10-16(26)2-5-18(19)27/h2,5,8,10-13,17,30H,3-4,6-7,9,28H2,1H3,(H,31,32)/b14-8+.
What are the key properties of (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 525.97 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).