(3E)-3-[[7-(cyclopropylmethylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C21H24F2N6O — CID 158232651

IUPAC(3E)-3-[[7-(cyclopropylmethylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1C/C(=C\c2cnn3c(NCC4CC4)cc(N4CCC(F)(F)CC4)nc23)C(=O)N1
InChIInChI=1S/C21H24F2N6O/c1-13-8-15(20(30)26-13)9-16-12-25-29-17(24-11-14-2-3-14)10-18(27-19(16)29)28-6-4-21(22,23)5-7-28/h9-10,12,14,24H,1-8,11H2,(H,26,30)/b15-9+
InChIKeyXDQSNOWVFUXAIB-OQLLNIDSSA-N
MW414.46 g/mol
LogP3.20
Rot. Bonds5

About (3E)-3-[[7-(cyclopropylmethylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(3E)-3-[[7-(cyclopropylmethylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 158232651) has the molecular formula C21H24F2N6O and a molecular weight of 414.46 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylmethylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylmethylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID158232651
Molecular FormulaC21H24F2N6O
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name(3E)-3-[[7-(cyclopropylmethylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1C/C(=C\c2cnn3c(NCC4CC4)cc(N4CCC(F)(F)CC4)nc23)C(=O)N1
InChIInChI=1S/C21H24F2N6O/c1-13-8-15(20(30)26-13)9-16-12-25-29-17(24-11-14-2-3-14)10-18(27-19(16)29)28-6-4-21(22,23)5-7-28/h9-10,12,14,24H,1-8,11H2,(H,26,30)/b15-9+
InChIKeyXDQSNOWVFUXAIB-OQLLNIDSSA-N
XLogP3.20
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3E)-3-[[7-(cyclopropylmethylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylmethylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of (3E)-3-[[7-(cyclopropylmethylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 158232651) is (3E)-3-[[7-(cyclopropylmethylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylmethylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for (3E)-3-[[7-(cyclopropylmethylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(NCC4CC4)cc(N4CCC(F)(F)CC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylmethylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is XDQSNOWVFUXAIB-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H24F2N6O/c1-13-8-15(20(30)26-13)9-16-12-25-29-17(24-11-14-2-3-14)10-18(27-19(16)29)28-6-4-21(22,23)5-7-28/h9-10,12,14,24H,1-8,11H2,(H,26,30)/b15-9+.
What are the key properties of (3E)-3-[[7-(cyclopropylmethylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
(3E)-3-[[7-(cyclopropylmethylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 414.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylmethylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158232651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).