(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C24H20FN5O3 — CID 58314063

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC1=Cc2c(ccc(Oc3cc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)c2F)C1
InChIInChI=1S/C24H20FN5O3/c1-12-6-13-2-5-18(22(25)17(13)7-12)33-21-10-19(27-16-3-4-16)30-23(29-21)15(11-26-30)8-14-9-20(31)28-24(14)32/h2,5,7-8,10-11,16,27H,3-4,6,9H2,1H3,(H,28,31,32)/b14-8+
InChIKeyAWNSHBBDDGABDH-RIYZIHGNSA-N
MW445.45 g/mol
LogP3.62
Rot. Bonds5

About (3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314063) has the molecular formula C24H20FN5O3 and a molecular weight of 445.45 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314063
Molecular FormulaC24H20FN5O3
Molecular Weight445.45 g/mol
Exact Mass445.16
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC1=Cc2c(ccc(Oc3cc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)c2F)C1
InChIInChI=1S/C24H20FN5O3/c1-12-6-13-2-5-18(22(25)17(13)7-12)33-21-10-19(27-16-3-4-16)30-23(29-21)15(11-26-30)8-14-9-20(31)28-24(14)32/h2,5,7-8,10-11,16,27H,3-4,6,9H2,1H3,(H,28,31,32)/b14-8+
InChIKeyAWNSHBBDDGABDH-RIYZIHGNSA-N
XLogP3.62
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
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-[[7-(cyclopropylamino)-5-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314063) is (3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CC1=Cc2c(ccc(Oc3cc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)c2F)C1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is AWNSHBBDDGABDH-RIYZIHGNSA-N. The full InChI is InChI=1S/C24H20FN5O3/c1-12-6-13-2-5-18(22(25)17(13)7-12)33-21-10-19(27-16-3-4-16)30-23(29-21)15(11-26-30)8-14-9-20(31)28-24(14)32/h2,5,7-8,10-11,16,27H,3-4,6,9H2,1H3,(H,28,31,32)/b14-8+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 445.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).