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

C30H36FN5O3S2 — CID 24825377

IUPAC5-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
SMILESCCN([C@@H]1CCN(C(C)c2ccc(F)cc2)C1)S(=O)(=O)NCCc1[nH]c(-c2cccs2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C30H36FN5O3S2/c1-4-36(25-16-18-35(20-25)21(2)22-7-11-24(31)12-8-22)41(37,38)32-17-15-27-29(23-9-13-26(39-3)14-10-23)34-30(33-27)28-6-5-19-40-28/h5-14,19,21,25,32H,4,15-18,20H2,1-3H3,(H,33,34)/t21?,25-/m1/s1
InChIKeyYCOQGGMZWKBBGI-UIDYPRJRSA-N
MW597.78 g/mol
LogP5.49
Rot. Bonds12

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

5-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole (PubChem CID 24825377) has the molecular formula C30H36FN5O3S2 and a molecular weight of 597.78 g/mol. Its IUPAC name is 5-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole.

Molecular Properties

Compound Name5-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
PubChem CID24825377
Molecular FormulaC30H36FN5O3S2
Molecular Weight597.78 g/mol
Exact Mass597.22
IUPAC Name5-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
SMILESCCN([C@@H]1CCN(C(C)c2ccc(F)cc2)C1)S(=O)(=O)NCCc1[nH]c(-c2cccs2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C30H36FN5O3S2/c1-4-36(25-16-18-35(20-25)21(2)22-7-11-24(31)12-8-22)41(37,38)32-17-15-27-29(23-9-13-26(39-3)14-10-23)34-30(33-27)28-6-5-19-40-28/h5-14,19,21,25,32H,4,15-18,20H2,1-3H3,(H,33,34)/t21?,25-/m1/s1
InChIKeyYCOQGGMZWKBBGI-UIDYPRJRSA-N
XLogP5.49
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]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-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?
The IUPAC name of 5-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole (CID 24825377) is 5-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]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-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?
The canonical SMILES for 5-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole is CCN([C@@H]1CCN(C(C)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-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?
The InChIKey is YCOQGGMZWKBBGI-UIDYPRJRSA-N. The full InChI is InChI=1S/C30H36FN5O3S2/c1-4-36(25-16-18-35(20-25)21(2)22-7-11-24(31)12-8-22)41(37,38)32-17-15-27-29(23-9-13-26(39-3)14-10-23)34-30(33-27)28-6-5-19-40-28/h5-14,19,21,25,32H,4,15-18,20H2,1-3H3,(H,33,34)/t21?,25-/m1/s1.
What are the key properties of 5-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?
5-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole has a molecular weight of 597.78 g/mol, XLogP of 5.49, 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-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole is sourced from PubChem (CID 24825377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).