5-[2-[[ethyl-[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole

C28H32FN5O3S2 — CID 59641885

IUPAC5-[2-[[ethyl-[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
SMILESCCN([C@@H]1CCN(c2ccc(F)cc2)C1)S(=O)(=O)NCCc1[nH]c(-c2cccs2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C28H32FN5O3S2/c1-3-34(23-15-17-33(19-23)22-10-8-21(29)9-11-22)39(35,36)30-16-14-25-27(20-6-12-24(37-2)13-7-20)32-28(31-25)26-5-4-18-38-26/h4-13,18,23,30H,3,14-17,19H2,1-2H3,(H,31,32)/t23-/m1/s1
InChIKeyHVZVYAJPALSUNU-HSZRJFAPSA-N
MW569.73 g/mol
LogP4.93
Rot. Bonds11

About 5-[2-[[ethyl-[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole

5-[2-[[ethyl-[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole (PubChem CID 59641885) has the molecular formula C28H32FN5O3S2 and a molecular weight of 569.73 g/mol. Its IUPAC name is 5-[2-[[ethyl-[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole.

Molecular Properties

Compound Name5-[2-[[ethyl-[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
PubChem CID59641885
Molecular FormulaC28H32FN5O3S2
Molecular Weight569.73 g/mol
Exact Mass569.19
IUPAC Name5-[2-[[ethyl-[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
SMILESCCN([C@@H]1CCN(c2ccc(F)cc2)C1)S(=O)(=O)NCCc1[nH]c(-c2cccs2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C28H32FN5O3S2/c1-3-34(23-15-17-33(19-23)22-10-8-21(29)9-11-22)39(35,36)30-16-14-25-27(20-6-12-24(37-2)13-7-20)32-28(31-25)26-5-4-18-38-26/h4-13,18,23,30H,3,14-17,19H2,1-2H3,(H,31,32)/t23-/m1/s1
InChIKeyHVZVYAJPALSUNU-HSZRJFAPSA-N
XLogP4.93
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.73
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[ethyl-[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?
The IUPAC name of 5-[2-[[ethyl-[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole (CID 59641885) is 5-[2-[[ethyl-[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole.
What is the SMILES notation for 5-[2-[[ethyl-[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?
The canonical SMILES for 5-[2-[[ethyl-[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole is CCN([C@@H]1CCN(c2ccc(F)cc2)C1)S(=O)(=O)NCCc1[nH]c(-c2cccs2)nc1-c1ccc(OC)cc1.
What is the InChIKey of 5-[2-[[ethyl-[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?
The InChIKey is HVZVYAJPALSUNU-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H32FN5O3S2/c1-3-34(23-15-17-33(19-23)22-10-8-21(29)9-11-22)39(35,36)30-16-14-25-27(20-6-12-24(37-2)13-7-20)32-28(31-25)26-5-4-18-38-26/h4-13,18,23,30H,3,14-17,19H2,1-2H3,(H,31,32)/t23-/m1/s1.
What are the key properties of 5-[2-[[ethyl-[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?
5-[2-[[ethyl-[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole has a molecular weight of 569.73 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[ethyl-[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole is sourced from PubChem (CID 59641885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).