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

C31H29F3N2O5S — CID 24945275

IUPAC5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(-c3cc4ncccc4o3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1
InChIInChI=1S/C31H29F3N2O5S/c32-31(33,34)21-9-7-20(8-10-21)29(37)36(22-11-14-40-15-12-22)24-17-27(42-28(24)30(38)39)19-5-3-18(4-6-19)26-16-23-25(41-26)2-1-13-35-23/h1-6,13,16-17,20-22H,7-12,14-15H2,(H,38,39)
InChIKeyINIGJBZASQVZQK-UHFFFAOYSA-N
MW598.64 g/mol
LogP7.80
Rot. Bonds6

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

5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (PubChem CID 24945275) has the molecular formula C31H29F3N2O5S and a molecular weight of 598.64 g/mol. Its IUPAC name is 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
PubChem CID24945275
Molecular FormulaC31H29F3N2O5S
Molecular Weight598.64 g/mol
Exact Mass598.17
IUPAC Name5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(-c3cc4ncccc4o3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1
InChIInChI=1S/C31H29F3N2O5S/c32-31(33,34)21-9-7-20(8-10-21)29(37)36(22-11-14-40-15-12-22)24-17-27(42-28(24)30(38)39)19-5-3-18(4-6-19)26-16-23-25(41-26)2-1-13-35-23/h1-6,13,16-17,20-22H,7-12,14-15H2,(H,38,39)
InChIKeyINIGJBZASQVZQK-UHFFFAOYSA-N
XLogP7.80
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.64
LogP ≤ 57.80
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-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (CID 24945275) is 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-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-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccc(-c3cc4ncccc4o3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1.
What is the InChIKey of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The InChIKey is INIGJBZASQVZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O5S/c32-31(33,34)21-9-7-20(8-10-21)29(37)36(22-11-14-40-15-12-22)24-17-27(42-28(24)30(38)39)19-5-3-18(4-6-19)26-16-23-25(41-26)2-1-13-35-23/h1-6,13,16-17,20-22H,7-12,14-15H2,(H,38,39).
What are the key properties of 5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid has a molecular weight of 598.64 g/mol, XLogP of 7.80, 6 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-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 24945275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).