5-amino-3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazole-4-carboxamide

C22H19BrF3N5O4S — CID 67892958

IUPAC5-amino-3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazole-4-carboxamide
SMILESCCc1nc(N)c(C(N)=O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H19BrF3N5O4S/c1-2-16-29-20(27)19(21(28)32)31(16)9-13-11-7-8-35-10-14(11)18(23)17(13)12-5-3-4-6-15(12)30-36(33,34)22(24,25)26/h3-8,10,30H,2,9,27H2,1H3,(H2,28,32)
InChIKeyJCVYOLVNJQGCIH-UHFFFAOYSA-N
MW586.39 g/mol
LogP4.56
Rot. Bonds7

About 5-amino-3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazole-4-carboxamide

5-amino-3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazole-4-carboxamide (PubChem CID 67892958) has the molecular formula C22H19BrF3N5O4S and a molecular weight of 586.39 g/mol. Its IUPAC name is 5-amino-3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazole-4-carboxamide
PubChem CID67892958
Molecular FormulaC22H19BrF3N5O4S
Molecular Weight586.39 g/mol
Exact Mass585.03
IUPAC Name5-amino-3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazole-4-carboxamide
SMILESCCc1nc(N)c(C(N)=O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H19BrF3N5O4S/c1-2-16-29-20(27)19(21(28)32)31(16)9-13-11-7-8-35-10-14(11)18(23)17(13)12-5-3-4-6-15(12)30-36(33,34)22(24,25)26/h3-8,10,30H,2,9,27H2,1H3,(H2,28,32)
InChIKeyJCVYOLVNJQGCIH-UHFFFAOYSA-N
XLogP4.56
TPSA146.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.39
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2,5-diethylimidazole-4-carboxamide
CID 67823226
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-ethoxy-N-ethyl-5-methylimidazole-4-carboxamide
CID 67620965
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]-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
ethyl 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carboxylate
CID 67823033
3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-N-ethyl-5-methyl-2-propylimidazole-4-carboxamide
CID 67903906
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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazole-4-carboxamide?
The IUPAC name of 5-amino-3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazole-4-carboxamide (CID 67892958) is 5-amino-3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazole-4-carboxamide is CCc1nc(N)c(C(N)=O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 5-amino-3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazole-4-carboxamide?
The InChIKey is JCVYOLVNJQGCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3N5O4S/c1-2-16-29-20(27)19(21(28)32)31(16)9-13-11-7-8-35-10-14(11)18(23)17(13)12-5-3-4-6-15(12)30-36(33,34)22(24,25)26/h3-8,10,30H,2,9,27H2,1H3,(H2,28,32).
What are the key properties of 5-amino-3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazole-4-carboxamide?
5-amino-3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazole-4-carboxamide has a molecular weight of 586.39 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylimidazole-4-carboxamide is sourced from PubChem (CID 67892958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).