3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-(dimethylamino)-N,2-diethylimidazole-4-carboxamide

C26H27BrF3N5O4S — CID 67893062

IUPAC3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-(dimethylamino)-N,2-diethylimidazole-4-carboxamide
SMILESCCNC(=O)c1c(N(C)C)nc(CC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C26H27BrF3N5O4S/c1-5-20-32-24(34(3)4)23(25(36)31-6-2)35(20)13-17-15-11-12-39-14-18(15)22(27)21(17)16-9-7-8-10-19(16)33-40(37,38)26(28,29)30/h7-12,14,33H,5-6,13H2,1-4H3,(H,31,36)
InChIKeyRIZOMXHVTARPGU-UHFFFAOYSA-N
MW642.50 g/mol
LogP5.70
Rot. Bonds9

About 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-(dimethylamino)-N,2-diethylimidazole-4-carboxamide

3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-(dimethylamino)-N,2-diethylimidazole-4-carboxamide (PubChem CID 67893062) has the molecular formula C26H27BrF3N5O4S and a molecular weight of 642.50 g/mol. Its IUPAC name is 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-(dimethylamino)-N,2-diethylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-(dimethylamino)-N,2-diethylimidazole-4-carboxamide
PubChem CID67893062
Molecular FormulaC26H27BrF3N5O4S
Molecular Weight642.50 g/mol
Exact Mass641.09
IUPAC Name3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-(dimethylamino)-N,2-diethylimidazole-4-carboxamide
SMILESCCNC(=O)c1c(N(C)C)nc(CC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C26H27BrF3N5O4S/c1-5-20-32-24(34(3)4)23(25(36)31-6-2)35(20)13-17-15-11-12-39-14-18(15)22(27)21(17)16-9-7-8-10-19(16)33-40(37,38)26(28,29)30/h7-12,14,33H,5-6,13H2,1-4H3,(H,31,36)
InChIKeyRIZOMXHVTARPGU-UHFFFAOYSA-N
XLogP5.70
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.50
LogP ≤ 55.70
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]-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]-2-ethoxy-N-ethyl-5-methylimidazole-4-carboxamide
CID 67620965
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]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 67825032
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-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide
CID 70052169
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-[[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]-N,2,5-triethylimidazole-4-carboxamide
CID 67904562
methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate
CID 67907767

Frequently Asked Questions

What is the IUPAC name of 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-(dimethylamino)-N,2-diethylimidazole-4-carboxamide?
The IUPAC name of 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-(dimethylamino)-N,2-diethylimidazole-4-carboxamide (CID 67893062) is 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-(dimethylamino)-N,2-diethylimidazole-4-carboxamide.
What is the SMILES notation for 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-(dimethylamino)-N,2-diethylimidazole-4-carboxamide?
The canonical SMILES for 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-(dimethylamino)-N,2-diethylimidazole-4-carboxamide is CCNC(=O)c1c(N(C)C)nc(CC)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]-5-(dimethylamino)-N,2-diethylimidazole-4-carboxamide?
The InChIKey is RIZOMXHVTARPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrF3N5O4S/c1-5-20-32-24(34(3)4)23(25(36)31-6-2)35(20)13-17-15-11-12-39-14-18(15)22(27)21(17)16-9-7-8-10-19(16)33-40(37,38)26(28,29)30/h7-12,14,33H,5-6,13H2,1-4H3,(H,31,36).
What are the key properties of 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-(dimethylamino)-N,2-diethylimidazole-4-carboxamide?
3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-(dimethylamino)-N,2-diethylimidazole-4-carboxamide has a molecular weight of 642.50 g/mol, XLogP of 5.70, 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]-5-(dimethylamino)-N,2-diethylimidazole-4-carboxamide is sourced from PubChem (CID 67893062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).