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

C29H27F3N2O4S — CID 23628022

IUPAC5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O
InChIInChI=1S/C29H27F3N2O4S/c1-16(2)34(27(35)19-9-11-20(12-10-19)29(30,31)32)22-15-25(39-26(22)28(36)37)18-7-5-17(6-8-18)24-14-21-23(38-24)4-3-13-33-21/h3-8,13-16,19-20H,9-12H2,1-2H3,(H,36,37)
InChIKeyZODSPHLHBLDSLK-UHFFFAOYSA-N
MW556.61 g/mol
LogP8.03
Rot. Bonds6

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

5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (PubChem CID 23628022) has the molecular formula C29H27F3N2O4S and a molecular weight of 556.61 g/mol. Its IUPAC name is 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
PubChem CID23628022
Molecular FormulaC29H27F3N2O4S
Molecular Weight556.61 g/mol
Exact Mass556.16
IUPAC Name5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O
InChIInChI=1S/C29H27F3N2O4S/c1-16(2)34(27(35)19-9-11-20(12-10-19)29(30,31)32)22-15-25(39-26(22)28(36)37)18-7-5-17(6-8-18)24-14-21-23(38-24)4-3-13-33-21/h3-8,13-16,19-20H,9-12H2,1-2H3,(H,36,37)
InChIKeyZODSPHLHBLDSLK-UHFFFAOYSA-N
XLogP8.03
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (CID 23628022) is 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is CC(C)N(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-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The InChIKey is ZODSPHLHBLDSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O4S/c1-16(2)34(27(35)19-9-11-20(12-10-19)29(30,31)32)22-15-25(39-26(22)28(36)37)18-7-5-17(6-8-18)24-14-21-23(38-24)4-3-13-33-21/h3-8,13-16,19-20H,9-12H2,1-2H3,(H,36,37).
What are the key properties of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid has a molecular weight of 556.61 g/mol, XLogP of 8.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 23628022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).