3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid

C27H22BrF3N4O5S — CID 67825032

IUPAC3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCCCc1nc2c(C)cc(C(=O)O)nc2n1Cc1c2ccocc-2c(Br)c1-c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C27H22BrF3N4O5S/c1-3-6-21-33-24-14(2)11-20(26(36)37)32-25(24)35(21)12-17-15-9-10-40-13-18(15)23(28)22(17)16-7-4-5-8-19(16)34-41(38,39)27(29,30)31/h4-5,7-11,13,34H,3,6,12H2,1-2H3,(H,36,37)
InChIKeyXXHWYEHZCCNXFT-UHFFFAOYSA-N
MW651.46 g/mol
LogP6.83
Rot. Bonds8

About 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid

3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 67825032) has the molecular formula C27H22BrF3N4O5S and a molecular weight of 651.46 g/mol. Its IUPAC name is 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID67825032
Molecular FormulaC27H22BrF3N4O5S
Molecular Weight651.46 g/mol
Exact Mass650.04
IUPAC Name3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCCCc1nc2c(C)cc(C(=O)O)nc2n1Cc1c2ccocc-2c(Br)c1-c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C27H22BrF3N4O5S/c1-3-6-21-33-24-14(2)11-20(26(36)37)32-25(24)35(21)12-17-15-9-10-40-13-18(15)23(28)22(17)16-7-4-5-8-19(16)34-41(38,39)27(29,30)31/h4-5,7-11,13,34H,3,6,12H2,1-2H3,(H,36,37)
InChIKeyXXHWYEHZCCNXFT-UHFFFAOYSA-N
XLogP6.83
TPSA127.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.46
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 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) is 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid is CCCc1nc2c(C)cc(C(=O)O)nc2n1Cc1c2ccocc-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]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is XXHWYEHZCCNXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrF3N4O5S/c1-3-6-21-33-24-14(2)11-20(26(36)37)32-25(24)35(21)12-17-15-9-10-40-13-18(15)23(28)22(17)16-7-4-5-8-19(16)34-41(38,39)27(29,30)31/h4-5,7-11,13,34H,3,6,12H2,1-2H3,(H,36,37).
What are the key properties of 3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid?
3-[[7-bromo-6-[2-(trifluoromethylsulfonylamino)phenyl]cyclopenta[c]pyran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 651.46 g/mol, XLogP of 6.83, 8 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]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 67825032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).