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

C20H16ClFN6O2 — CID 58196553

IUPAC(3E)-3-[[5-(2-chloro-4-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(F)cc4Cl)nc23)C(=O)N1
InChIInChI=1S/C20H16ClFN6O2/c21-14-7-12(22)1-4-15(14)25-16-8-17(24-13-2-3-13)28-19(26-16)11(9-23-28)5-10-6-18(29)27-20(10)30/h1,4-5,7-9,13,24H,2-3,6H2,(H,25,26)(H,27,29,30)/b10-5+
InChIKeyLJODHXNLIDHFPL-BJMVGYQFSA-N
MW426.84 g/mol
LogP3.27
Rot. Bonds5

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

(3E)-3-[[5-(2-chloro-4-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196553) has the molecular formula C20H16ClFN6O2 and a molecular weight of 426.84 g/mol. Its IUPAC name is (3E)-3-[[5-(2-chloro-4-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-(2-chloro-4-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196553
Molecular FormulaC20H16ClFN6O2
Molecular Weight426.84 g/mol
Exact Mass426.10
IUPAC Name(3E)-3-[[5-(2-chloro-4-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(F)cc4Cl)nc23)C(=O)N1
InChIInChI=1S/C20H16ClFN6O2/c21-14-7-12(22)1-4-15(14)25-16-8-17(24-13-2-3-13)28-19(26-16)11(9-23-28)5-10-6-18(29)27-20(10)30/h1,4-5,7-9,13,24H,2-3,6H2,(H,25,26)(H,27,29,30)/b10-5+
InChIKeyLJODHXNLIDHFPL-BJMVGYQFSA-N
XLogP3.27
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-3-[[5-(2-chloro-4-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-(2-chloro-4-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196553) is (3E)-3-[[5-(2-chloro-4-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-(2-chloro-4-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-(2-chloro-4-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(F)cc4Cl)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[5-(2-chloro-4-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is LJODHXNLIDHFPL-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H16ClFN6O2/c21-14-7-12(22)1-4-15(14)25-16-8-17(24-13-2-3-13)28-19(26-16)11(9-23-28)5-10-6-18(29)27-20(10)30/h1,4-5,7-9,13,24H,2-3,6H2,(H,25,26)(H,27,29,30)/b10-5+.
What are the key properties of (3E)-3-[[5-(2-chloro-4-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-(2-chloro-4-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 426.84 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(2-chloro-4-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).