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

C24H23FN6O3S — CID 58313987

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[5-(4-fluoropiperidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)N5CCC(F)CC5)s4)nc23)C(=O)N1
InChIInChI=1S/C24H23FN6O3S/c25-15-5-7-30(8-6-15)24(34)19-4-3-18(35-19)17-11-20(27-16-1-2-16)31-22(28-17)14(12-26-31)9-13-10-21(32)29-23(13)33/h3-4,9,11-12,15-16,27H,1-2,5-8,10H2,(H,29,32,33)/b13-9+
InChIKeyZTGDTCPZBCTLFK-UKTHLTGXSA-N
MW494.55 g/mol
LogP3.04
Rot. Bonds5

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

(3E)-3-[[7-(cyclopropylamino)-5-[5-(4-fluoropiperidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313987) has the molecular formula C24H23FN6O3S and a molecular weight of 494.55 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[5-(4-fluoropiperidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[5-(4-fluoropiperidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58313987
Molecular FormulaC24H23FN6O3S
Molecular Weight494.55 g/mol
Exact Mass494.15
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[5-(4-fluoropiperidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)N5CCC(F)CC5)s4)nc23)C(=O)N1
InChIInChI=1S/C24H23FN6O3S/c25-15-5-7-30(8-6-15)24(34)19-4-3-18(35-19)17-11-20(27-16-1-2-16)31-22(28-17)14(12-26-31)9-13-10-21(32)29-23(13)33/h3-4,9,11-12,15-16,27H,1-2,5-8,10H2,(H,29,32,33)/b13-9+
InChIKeyZTGDTCPZBCTLFK-UKTHLTGXSA-N
XLogP3.04
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[5-(4-fluoropiperidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 229
CID 134539886
US10100058, Example 105
CID 134540034
US10100058, Example 315
CID 134540047
US10100058, Example 225
CID 134540086
US10100058, Example 228
CID 134540119
US10100058, Example 316
CID 134540172
US10100058, Example 275
CID 134539929
4-(6-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 25205097
1-isopropyl-N-(pyridin-2-yl)-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 36931909
N-Cyclopentyl-3-[3-(2-thienylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide
CID 44590561

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[5-(4-fluoropiperidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[5-(4-fluoropiperidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58313987) is (3E)-3-[[7-(cyclopropylamino)-5-[5-(4-fluoropiperidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[5-(4-fluoropiperidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[5-(4-fluoropiperidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)N5CCC(F)CC5)s4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[5-(4-fluoropiperidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is ZTGDTCPZBCTLFK-UKTHLTGXSA-N. The full InChI is InChI=1S/C24H23FN6O3S/c25-15-5-7-30(8-6-15)24(34)19-4-3-18(35-19)17-11-20(27-16-1-2-16)31-22(28-17)14(12-26-31)9-13-10-21(32)29-23(13)33/h3-4,9,11-12,15-16,27H,1-2,5-8,10H2,(H,29,32,33)/b13-9+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[5-(4-fluoropiperidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[5-(4-fluoropiperidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 494.55 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-[5-(4-fluoropiperidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).