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

C19H20F2N6O2 — CID 58314536

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCC(F)(F)CC4)nc23)C(=O)N1
InChIInChI=1S/C19H20F2N6O2/c20-19(21)3-5-26(6-4-19)14-9-15(23-13-1-2-13)27-17(24-14)12(10-22-27)7-11-8-16(28)25-18(11)29/h7,9-10,13,23H,1-6,8H2,(H,25,28,29)/b11-7+
InChIKeyRILNHMXIZABZRF-YRNVUSSQSA-N
MW402.41 g/mol
LogP1.97
Rot. Bonds4

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

(3E)-3-[[7-(cyclopropylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314536) has the molecular formula C19H20F2N6O2 and a molecular weight of 402.41 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314536
Molecular FormulaC19H20F2N6O2
Molecular Weight402.41 g/mol
Exact Mass402.16
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCC(F)(F)CC4)nc23)C(=O)N1
InChIInChI=1S/C19H20F2N6O2/c20-19(21)3-5-26(6-4-19)14-9-15(23-13-1-2-13)27-17(24-14)12(10-22-27)7-11-8-16(28)25-18(11)29/h7,9-10,13,23H,1-6,8H2,(H,25,28,29)/b11-7+
InChIKeyRILNHMXIZABZRF-YRNVUSSQSA-N
XLogP1.97
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.97
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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Related Compounds

(R)-N-(3-aminopropyl)-5-(2-(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66853767
N-(cyclopropylmethyl)-5-[(2R)-2-(5-fluoro-1-methyl-2-oxo-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500627
N-cyclopropyl-5-[(2R)-2-(5-fluoro-1-methyl-2-oxo-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67501368
(6R)-9-fluoro-2,11,16,20,21,24-hexazapentacyclo[16.5.2.17,11.02,6.021,25]hexacosa-1(24),7,9,18(25),19,22-hexaene-17,26-dione
CID 70169911
(3E)-3-[[7-(cyclopropylmethylamino)-5-(2,3-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196398
(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196433
(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196438
(3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196440
(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196449
(3E)-3-[[7-(cyclopropylamino)-5-(3,4-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196482
(3E)-3-[[4-(cyclopropylamino)-2-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196492
(3E)-3-[[2-(cyclopropylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196529

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314536) is (3E)-3-[[7-(cyclopropylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCC(F)(F)CC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is RILNHMXIZABZRF-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H20F2N6O2/c20-19(21)3-5-26(6-4-19)14-9-15(23-13-1-2-13)27-17(24-14)12(10-22-27)7-11-8-16(28)25-18(11)29/h7,9-10,13,23H,1-6,8H2,(H,25,28,29)/b11-7+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 402.41 g/mol, XLogP of 1.97, 4 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-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).