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

C22H19F2N5O2 — CID 58196665

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[2-(3,5-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(CCc4cc(F)cc(F)c4)nc23)C(=O)N1
InChIInChI=1S/C22H19F2N5O2/c23-15-5-12(6-16(24)9-15)1-2-18-10-19(26-17-3-4-17)29-21(27-18)14(11-25-29)7-13-8-20(30)28-22(13)31/h5-7,9-11,17,26H,1-4,8H2,(H,28,30,31)/b13-7+
InChIKeyQTAPVDDNYZUOBP-NTUHNPAUSA-N
MW423.42 g/mol
LogP2.80
Rot. Bonds6

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

(3E)-3-[[7-(cyclopropylamino)-5-[2-(3,5-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196665) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[2-(3,5-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[2-(3,5-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196665
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[2-(3,5-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(CCc4cc(F)cc(F)c4)nc23)C(=O)N1
InChIInChI=1S/C22H19F2N5O2/c23-15-5-12(6-16(24)9-15)1-2-18-10-19(26-17-3-4-17)29-21(27-18)14(11-25-29)7-13-8-20(30)28-22(13)31/h5-7,9-11,17,26H,1-4,8H2,(H,28,30,31)/b13-7+
InChIKeyQTAPVDDNYZUOBP-NTUHNPAUSA-N
XLogP2.80
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3E)-3-[[7-(cyclopropylamino)-5-[2-(3,5-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[2-(3,5-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[2-(3,5-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196665) is (3E)-3-[[7-(cyclopropylamino)-5-[2-(3,5-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[2-(3,5-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[2-(3,5-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(CCc4cc(F)cc(F)c4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[2-(3,5-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is QTAPVDDNYZUOBP-NTUHNPAUSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c23-15-5-12(6-16(24)9-15)1-2-18-10-19(26-17-3-4-17)29-21(27-18)14(11-25-29)7-13-8-20(30)28-22(13)31/h5-7,9-11,17,26H,1-4,8H2,(H,28,30,31)/b13-7+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[2-(3,5-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[2-(3,5-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 423.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-[2-(3,5-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).