3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethoxy-N-ethyl-5-methylimidazole-4-carboxamide

C25H24BrF3N4O5S — CID 67620965

IUPAC3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethoxy-N-ethyl-5-methylimidazole-4-carboxamide
SMILESCCNC(=O)c1c(C)nc(OCC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C25H24BrF3N4O5S/c1-4-30-23(34)22-14(3)31-24(38-5-2)33(22)12-17-15-10-11-37-13-18(15)21(26)20(17)16-8-6-7-9-19(16)32-39(35,36)25(27,28)29/h6-11,13,32H,4-5,12H2,1-3H3,(H,30,34)
InChIKeyRPNLRSVSQORNAP-UHFFFAOYSA-N
MW629.46 g/mol
LogP5.78
Rot. Bonds9

About 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethoxy-N-ethyl-5-methylimidazole-4-carboxamide

3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethoxy-N-ethyl-5-methylimidazole-4-carboxamide (PubChem CID 67620965) has the molecular formula C25H24BrF3N4O5S and a molecular weight of 629.46 g/mol. Its IUPAC name is 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethoxy-N-ethyl-5-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethoxy-N-ethyl-5-methylimidazole-4-carboxamide
PubChem CID67620965
Molecular FormulaC25H24BrF3N4O5S
Molecular Weight629.46 g/mol
Exact Mass628.06
IUPAC Name3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethoxy-N-ethyl-5-methylimidazole-4-carboxamide
SMILESCCNC(=O)c1c(C)nc(OCC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C25H24BrF3N4O5S/c1-4-30-23(34)22-14(3)31-24(38-5-2)33(22)12-17-15-10-11-37-13-18(15)21(26)20(17)16-8-6-7-9-19(16)32-39(35,36)25(27,28)29/h6-11,13,32H,4-5,12H2,1-3H3,(H,30,34)
InChIKeyRPNLRSVSQORNAP-UHFFFAOYSA-N
XLogP5.78
TPSA115.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.46
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-(dimethylamino)-N,2-diethylimidazole-4-carboxamide
CID 67893062
3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylic acid
CID 67822985
3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethylimidazo[4,5-b]pyridine-5-carboxamide
CID 67824777
3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide
CID 67823226
5-amino-3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazole-4-carboxamide
CID 67892958
3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 67825032
3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxylic acid
CID 67823285
3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylic acid
CID 67904390
3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-methyl-2-propylimidazole-4-carboxamide
CID 67822753
3-[[7-bromo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylic acid
CID 67823257
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-ethoxy-N-methylimidazole-4-carboxamide
CID 18983340
ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxylate
CID 67822550

Frequently Asked Questions

What is the IUPAC name of 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethoxy-N-ethyl-5-methylimidazole-4-carboxamide?
The IUPAC name of 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethoxy-N-ethyl-5-methylimidazole-4-carboxamide (CID 67620965) is 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethoxy-N-ethyl-5-methylimidazole-4-carboxamide.
What is the SMILES notation for 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethoxy-N-ethyl-5-methylimidazole-4-carboxamide?
The canonical SMILES for 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethoxy-N-ethyl-5-methylimidazole-4-carboxamide is CCNC(=O)c1c(C)nc(OCC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethoxy-N-ethyl-5-methylimidazole-4-carboxamide?
The InChIKey is RPNLRSVSQORNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF3N4O5S/c1-4-30-23(34)22-14(3)31-24(38-5-2)33(22)12-17-15-10-11-37-13-18(15)21(26)20(17)16-8-6-7-9-19(16)32-39(35,36)25(27,28)29/h6-11,13,32H,4-5,12H2,1-3H3,(H,30,34).
What are the key properties of 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethoxy-N-ethyl-5-methylimidazole-4-carboxamide?
3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethoxy-N-ethyl-5-methylimidazole-4-carboxamide has a molecular weight of 629.46 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethoxy-N-ethyl-5-methylimidazole-4-carboxamide is sourced from PubChem (CID 67620965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).