4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one;(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione

C24H26FN5O5 — CID 143991486

IUPAC4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one;(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione
SMILESCOC(C)/C=C\C1=C(C(C)F)C(=O)N(C)C1.O=C1NC(=O)[C@H](C#Cc2ccc3c(=O)[nH][nH]c3c2)N1
InChIInChI=1S/C12H18FNO2.C12H8N4O3/c1-8(16-4)5-6-10-7-14(3)12(15)11(10)9(2)13;17-10-7-3-1-6(5-9(7)15-16-10)2-4-8-11(18)14-12(19)13-8/h5-6,8-9H,7H2,1-4H3;1,3,5,8H,(H2,15,16,17)(H2,13,14,18,19)/b6-5-;/t;8-/m.0/s1
InChIKeyGBMCOQMWJOIUBA-YSZVTVSISA-N
MW483.50 g/mol
LogP1.12
Rot. Bonds4

About 4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one;(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione

4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one;(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione (PubChem CID 143991486) has the molecular formula C24H26FN5O5 and a molecular weight of 483.50 g/mol. Its IUPAC name is 4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one;(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one;(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione
PubChem CID143991486
Molecular FormulaC24H26FN5O5
Molecular Weight483.50 g/mol
Exact Mass483.19
IUPAC Name4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one;(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione
SMILESCOC(C)/C=C\C1=C(C(C)F)C(=O)N(C)C1.O=C1NC(=O)[C@H](C#Cc2ccc3c(=O)[nH][nH]c3c2)N1
InChIInChI=1S/C12H18FNO2.C12H8N4O3/c1-8(16-4)5-6-10-7-14(3)12(15)11(10)9(2)13;17-10-7-3-1-6(5-9(7)15-16-10)2-4-8-11(18)14-12(19)13-8/h5-6,8-9H,7H2,1-4H3;1,3,5,8H,(H2,15,16,17)(H2,13,14,18,19)/b6-5-;/t;8-/m.0/s1
InChIKeyGBMCOQMWJOIUBA-YSZVTVSISA-N
XLogP1.12
TPSA136.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione
CID 143990703
5-[2-(3-Oxo-1,2-dihydroindazol-6-yl)ethenyl]imidazolidine-2,4-dione
CID 89070316
ethane;(5S)-5-[2-(4-fluoro-3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one
CID 143990702
(4Z,6Z)-4-fluoro-5-hydroxy-2-methyl-8,9-dihydro-1H-cycloocta[c]pyrrol-3-one;(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione
CID 143991524
(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione
CID 143991488

Frequently Asked Questions

What is the IUPAC name of 4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one;(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of 4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one;(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione (CID 143991486) is 4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one;(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for 4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one;(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for 4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one;(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione is COC(C)/C=C\C1=C(C(C)F)C(=O)N(C)C1.O=C1NC(=O)[C@H](C#Cc2ccc3c(=O)[nH][nH]c3c2)N1.
What is the InChIKey of 4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one;(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is GBMCOQMWJOIUBA-YSZVTVSISA-N. The full InChI is InChI=1S/C12H18FNO2.C12H8N4O3/c1-8(16-4)5-6-10-7-14(3)12(15)11(10)9(2)13;17-10-7-3-1-6(5-9(7)15-16-10)2-4-8-11(18)14-12(19)13-8/h5-6,8-9H,7H2,1-4H3;1,3,5,8H,(H2,15,16,17)(H2,13,14,18,19)/b6-5-;/t;8-/m.0/s1.
What are the key properties of 4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one;(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione?
4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one;(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 483.50 g/mol, XLogP of 1.12, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one;(5S)-5-[2-(3-oxo-1,2-dihydroindazol-6-yl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 143991486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).