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

C29H34FN5O3S2 — CID 11433216

IUPAC5-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
SMILESCCN([C@@H]1CCN(Cc2ccc(F)cc2)C1)S(=O)(=O)NCCc1[nH]c(-c2cccs2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C29H34FN5O3S2/c1-3-35(24-15-17-34(20-24)19-21-6-10-23(30)11-7-21)40(36,37)31-16-14-26-28(22-8-12-25(38-2)13-9-22)33-29(32-26)27-5-4-18-39-27/h4-13,18,24,31H,3,14-17,19-20H2,1-2H3,(H,32,33)/t24-/m1/s1
InChIKeyROXIPJZZFWMMIH-XMMPIXPASA-N
MW583.76 g/mol
LogP4.93
Rot. Bonds12

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

5-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole (PubChem CID 11433216) has the molecular formula C29H34FN5O3S2 and a molecular weight of 583.76 g/mol. Its IUPAC name is 5-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]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)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
PubChem CID11433216
Molecular FormulaC29H34FN5O3S2
Molecular Weight583.76 g/mol
Exact Mass583.21
IUPAC Name5-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
SMILESCCN([C@@H]1CCN(Cc2ccc(F)cc2)C1)S(=O)(=O)NCCc1[nH]c(-c2cccs2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C29H34FN5O3S2/c1-3-35(24-15-17-34(20-24)19-21-6-10-23(30)11-7-21)40(36,37)31-16-14-26-28(22-8-12-25(38-2)13-9-22)33-29(32-26)27-5-4-18-39-27/h4-13,18,24,31H,3,14-17,19-20H2,1-2H3,(H,32,33)/t24-/m1/s1
InChIKeyROXIPJZZFWMMIH-XMMPIXPASA-N
XLogP4.93
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.76
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]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)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole (CID 11433216) is 5-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]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)methyl]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)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole is CCN([C@@H]1CCN(Cc2ccc(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)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?
The InChIKey is ROXIPJZZFWMMIH-XMMPIXPASA-N. The full InChI is InChI=1S/C29H34FN5O3S2/c1-3-35(24-15-17-34(20-24)19-21-6-10-23(30)11-7-21)40(36,37)31-16-14-26-28(22-8-12-25(38-2)13-9-22)33-29(32-26)27-5-4-18-39-27/h4-13,18,24,31H,3,14-17,19-20H2,1-2H3,(H,32,33)/t24-/m1/s1.
What are the key properties of 5-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?
5-[2-[[ethyl-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole has a molecular weight of 583.76 g/mol, XLogP of 4.93, 12 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)methyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole is sourced from PubChem (CID 11433216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).