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

C20H22F2N6O2 — CID 58315169

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(F)(F)CC4)nc23)C(=O)N1
InChIInChI=1S/C20H22F2N6O2/c21-20(22)5-3-14(4-6-20)24-15-9-16(25-13-1-2-13)28-18(26-15)12(10-23-28)7-11-8-17(29)27-19(11)30/h7,9-10,13-14,25H,1-6,8H2,(H,24,26)(H,27,29,30)/b11-7+
InChIKeySWLPSTHQLLHTGV-YRNVUSSQSA-N
MW416.43 g/mol
LogP2.72
Rot. Bonds5

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

(3E)-3-[[7-(cyclopropylamino)-5-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58315169) has the molecular formula C20H22F2N6O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58315169
Molecular FormulaC20H22F2N6O2
Molecular Weight416.43 g/mol
Exact Mass416.18
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(F)(F)CC4)nc23)C(=O)N1
InChIInChI=1S/C20H22F2N6O2/c21-20(22)5-3-14(4-6-20)24-15-9-16(25-13-1-2-13)28-18(26-15)12(10-23-28)7-11-8-17(29)27-19(11)30/h7,9-10,13-14,25H,1-6,8H2,(H,24,26)(H,27,29,30)/b11-7+
InChIKeySWLPSTHQLLHTGV-YRNVUSSQSA-N
XLogP2.72
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.72
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'}

Analyze (3E)-3-[[7-(cyclopropylamino)-5-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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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
5-[(2R)-2-(5-fluoro-1-methyl-2-oxo-3-pyridinyl)pyrrolidin-1-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500728
5-[(2R)-2-(5-fluoro-1-methyl-2-oxo-3-pyridinyl)pyrrolidin-1-yl]-N-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67501071
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
N-[(1S)-1-cyclopropylethyl]-5-[(2R)-2-(5-fluoro-1-methyl-2-oxo-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67501808
N-[(1R)-1-cyclopropylethyl]-5-[(2R)-2-(5-fluoro-1-methyl-2-oxo-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67501830
(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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58315169) is (3E)-3-[[7-(cyclopropylamino)-5-[(4,4-difluorocyclohexyl)amino]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-difluorocyclohexyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(F)(F)CC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is SWLPSTHQLLHTGV-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H22F2N6O2/c21-20(22)5-3-14(4-6-20)24-15-9-16(25-13-1-2-13)28-18(26-15)12(10-23-28)7-11-8-17(29)27-19(11)30/h7,9-10,13-14,25H,1-6,8H2,(H,24,26)(H,27,29,30)/b11-7+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 416.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58315169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).