4-[[3-cyclopropyl-6-(4-fluorophenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]cyclohexane-1-carboxylic acid

C23H22FN3O4 — CID 166194841

IUPAC4-[[3-cyclopropyl-6-(4-fluorophenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1cc(-c2ccc(F)cc2)nc2onc(C3CC3)c12
InChIInChI=1S/C23H22FN3O4/c24-15-7-3-12(4-8-15)18-11-17(19-20(13-1-2-13)27-31-22(19)26-18)21(28)25-16-9-5-14(6-10-16)23(29)30/h3-4,7-8,11,13-14,16H,1-2,5-6,9-10H2,(H,25,28)(H,29,30)
InChIKeyQSCVZYHLXXDMDK-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.28
Rot. Bonds5

About 4-[[3-cyclopropyl-6-(4-fluorophenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[3-cyclopropyl-6-(4-fluorophenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 166194841) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is 4-[[3-cyclopropyl-6-(4-fluorophenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-cyclopropyl-6-(4-fluorophenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID166194841
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name4-[[3-cyclopropyl-6-(4-fluorophenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1cc(-c2ccc(F)cc2)nc2onc(C3CC3)c12
InChIInChI=1S/C23H22FN3O4/c24-15-7-3-12(4-8-15)18-11-17(19-20(13-1-2-13)27-31-22(19)26-18)21(28)25-16-9-5-14(6-10-16)23(29)30/h3-4,7-8,11,13-14,16H,1-2,5-6,9-10H2,(H,25,28)(H,29,30)
InChIKeyQSCVZYHLXXDMDK-UHFFFAOYSA-N
XLogP4.28
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyclopropyl-6-(4-fluorophenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-cyclopropyl-6-(4-fluorophenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 166194841) is 4-[[3-cyclopropyl-6-(4-fluorophenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-cyclopropyl-6-(4-fluorophenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-cyclopropyl-6-(4-fluorophenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)c1cc(-c2ccc(F)cc2)nc2onc(C3CC3)c12.
What is the InChIKey of 4-[[3-cyclopropyl-6-(4-fluorophenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is QSCVZYHLXXDMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c24-15-7-3-12(4-8-15)18-11-17(19-20(13-1-2-13)27-31-22(19)26-18)21(28)25-16-9-5-14(6-10-16)23(29)30/h3-4,7-8,11,13-14,16H,1-2,5-6,9-10H2,(H,25,28)(H,29,30).
What are the key properties of 4-[[3-cyclopropyl-6-(4-fluorophenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[3-cyclopropyl-6-(4-fluorophenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 423.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyclopropyl-6-(4-fluorophenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166194841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).