5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid

C28H26F3N3O4S — CID 23628084

IUPAC5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-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(-c3nc4ncccc4o3)cc2)sc1C(=O)O
InChIInChI=1S/C28H26F3N3O4S/c1-15(2)34(26(35)18-9-11-19(12-10-18)28(29,30)31)20-14-22(39-23(20)27(36)37)16-5-7-17(8-6-16)25-33-24-21(38-25)4-3-13-32-24/h3-8,13-15,18-19H,9-12H2,1-2H3,(H,36,37)
InChIKeyPGYSPQUKTDOIOP-UHFFFAOYSA-N
MW557.59 g/mol
LogP7.43
Rot. Bonds6

About 5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid

5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (PubChem CID 23628084) has the molecular formula C28H26F3N3O4S and a molecular weight of 557.59 g/mol. Its IUPAC name is 5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
PubChem CID23628084
Molecular FormulaC28H26F3N3O4S
Molecular Weight557.59 g/mol
Exact Mass557.16
IUPAC Name5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-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(-c3nc4ncccc4o3)cc2)sc1C(=O)O
InChIInChI=1S/C28H26F3N3O4S/c1-15(2)34(26(35)18-9-11-19(12-10-18)28(29,30)31)20-14-22(39-23(20)27(36)37)16-5-7-17(8-6-16)25-33-24-21(38-25)4-3-13-32-24/h3-8,13-15,18-19H,9-12H2,1-2H3,(H,36,37)
InChIKeyPGYSPQUKTDOIOP-UHFFFAOYSA-N
XLogP7.43
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (CID 23628084) is 5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-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(-c3nc4ncccc4o3)cc2)sc1C(=O)O.
What is the InChIKey of 5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The InChIKey is PGYSPQUKTDOIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O4S/c1-15(2)34(26(35)18-9-11-19(12-10-18)28(29,30)31)20-14-22(39-23(20)27(36)37)16-5-7-17(8-6-16)25-33-24-21(38-25)4-3-13-32-24/h3-8,13-15,18-19H,9-12H2,1-2H3,(H,36,37).
What are the key properties of 5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid has a molecular weight of 557.59 g/mol, XLogP of 7.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 23628084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).