5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid

C29H27F3N2O5S — CID 24945191

IUPAC5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESCOCCN(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O
InChIInChI=1S/C29H27F3N2O5S/c1-38-14-13-34(27(35)19-8-10-20(11-9-19)29(30,31)32)22-16-25(40-26(22)28(36)37)18-6-4-17(5-7-18)24-15-21-23(39-24)3-2-12-33-21/h2-7,12,15-16,19-20H,8-11,13-14H2,1H3,(H,36,37)
InChIKeyCYCSLPIBTYMWEN-UHFFFAOYSA-N
MW572.61 g/mol
LogP7.27
Rot. Bonds8

About 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid

5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (PubChem CID 24945191) has the molecular formula C29H27F3N2O5S and a molecular weight of 572.61 g/mol. Its IUPAC name is 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
PubChem CID24945191
Molecular FormulaC29H27F3N2O5S
Molecular Weight572.61 g/mol
Exact Mass572.16
IUPAC Name5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESCOCCN(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O
InChIInChI=1S/C29H27F3N2O5S/c1-38-14-13-34(27(35)19-8-10-20(11-9-19)29(30,31)32)22-16-25(40-26(22)28(36)37)18-6-4-17(5-7-18)24-15-21-23(39-24)3-2-12-33-21/h2-7,12,15-16,19-20H,8-11,13-14H2,1H3,(H,36,37)
InChIKeyCYCSLPIBTYMWEN-UHFFFAOYSA-N
XLogP7.27
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (CID 24945191) is 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is COCCN(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O.
What is the InChIKey of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The InChIKey is CYCSLPIBTYMWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O5S/c1-38-14-13-34(27(35)19-8-10-20(11-9-19)29(30,31)32)22-16-25(40-26(22)28(36)37)18-6-4-17(5-7-18)24-15-21-23(39-24)3-2-12-33-21/h2-7,12,15-16,19-20H,8-11,13-14H2,1H3,(H,36,37).
What are the key properties of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid has a molecular weight of 572.61 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[2-methoxyethyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 24945191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).