5-[4-[2-[4-(4-ethyl-5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]ethynyl]phenyl]-2-pyrrolidin-2-yl-1H-imidazole

C31H33N5 — CID 123810877

IUPAC5-[4-[2-[4-(4-ethyl-5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]ethynyl]phenyl]-2-pyrrolidin-2-yl-1H-imidazole
SMILESCCc1cc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)cc2)[nH]c1C1CCCN1
InChIInChI=1S/C31H33N5/c1-2-23-19-28(35-30(23)26-5-3-17-32-26)24-13-9-21(10-14-24)7-8-22-11-15-25(16-12-22)29-20-34-31(36-29)27-6-4-18-33-27/h9-16,19-20,26-27,32-33,35H,2-6,17-18H2,1H3,(H,34,36)
InChIKeyUUYMMZRBKGYGNF-UHFFFAOYSA-N
MW475.64 g/mol
LogP5.88
Rot. Bonds5

About 5-[4-[2-[4-(4-ethyl-5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]ethynyl]phenyl]-2-pyrrolidin-2-yl-1H-imidazole

5-[4-[2-[4-(4-ethyl-5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]ethynyl]phenyl]-2-pyrrolidin-2-yl-1H-imidazole (PubChem CID 123810877) has the molecular formula C31H33N5 and a molecular weight of 475.64 g/mol. Its IUPAC name is 5-[4-[2-[4-(4-ethyl-5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]ethynyl]phenyl]-2-pyrrolidin-2-yl-1H-imidazole.

Molecular Properties

Compound Name5-[4-[2-[4-(4-ethyl-5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]ethynyl]phenyl]-2-pyrrolidin-2-yl-1H-imidazole
PubChem CID123810877
Molecular FormulaC31H33N5
Molecular Weight475.64 g/mol
Exact Mass475.27
IUPAC Name5-[4-[2-[4-(4-ethyl-5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]ethynyl]phenyl]-2-pyrrolidin-2-yl-1H-imidazole
SMILESCCc1cc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)cc2)[nH]c1C1CCCN1
InChIInChI=1S/C31H33N5/c1-2-23-19-28(35-30(23)26-5-3-17-32-26)24-13-9-21(10-14-24)7-8-22-11-15-25(16-12-22)29-20-34-31(36-29)27-6-4-18-33-27/h9-16,19-20,26-27,32-33,35H,2-6,17-18H2,1H3,(H,34,36)
InChIKeyUUYMMZRBKGYGNF-UHFFFAOYSA-N
XLogP5.88
TPSA68.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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5-[3-(4-ethyl-5-pyrrolidin-2-yl-1H-pyrrol-2-yl)-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-2-pyrrolidin-2-yl-1H-imidazole
CID 123162932
2-[5-(4-propoxyphenyl)-1H-imidazol-2-yl]piperidine
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2-[(2S)-pyrrolidin-2-yl]-5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-imidazole
CID 67003843
(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 70877627
5-(4-iodophenyl)-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
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(2S)-2-amino-3-methyl-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]butanamide
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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-(4-ethyl-5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]ethynyl]phenyl]-2-pyrrolidin-2-yl-1H-imidazole?
The IUPAC name of 5-[4-[2-[4-(4-ethyl-5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]ethynyl]phenyl]-2-pyrrolidin-2-yl-1H-imidazole (CID 123810877) is 5-[4-[2-[4-(4-ethyl-5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]ethynyl]phenyl]-2-pyrrolidin-2-yl-1H-imidazole.
What is the SMILES notation for 5-[4-[2-[4-(4-ethyl-5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]ethynyl]phenyl]-2-pyrrolidin-2-yl-1H-imidazole?
The canonical SMILES for 5-[4-[2-[4-(4-ethyl-5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]ethynyl]phenyl]-2-pyrrolidin-2-yl-1H-imidazole is CCc1cc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)cc2)[nH]c1C1CCCN1.
What is the InChIKey of 5-[4-[2-[4-(4-ethyl-5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]ethynyl]phenyl]-2-pyrrolidin-2-yl-1H-imidazole?
The InChIKey is UUYMMZRBKGYGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5/c1-2-23-19-28(35-30(23)26-5-3-17-32-26)24-13-9-21(10-14-24)7-8-22-11-15-25(16-12-22)29-20-34-31(36-29)27-6-4-18-33-27/h9-16,19-20,26-27,32-33,35H,2-6,17-18H2,1H3,(H,34,36).
What are the key properties of 5-[4-[2-[4-(4-ethyl-5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]ethynyl]phenyl]-2-pyrrolidin-2-yl-1H-imidazole?
5-[4-[2-[4-(4-ethyl-5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]ethynyl]phenyl]-2-pyrrolidin-2-yl-1H-imidazole has a molecular weight of 475.64 g/mol, XLogP of 5.88, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-(4-ethyl-5-pyrrolidin-2-yl-1H-pyrrol-2-yl)phenyl]ethynyl]phenyl]-2-pyrrolidin-2-yl-1H-imidazole is sourced from PubChem (CID 123810877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).