3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid

C24H17F4N3O4 — CID 90402545

IUPAC3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C24H17F4N3O4/c1-29-21(32)18-17-10-16(13-3-2-4-14(9-13)23(33)34)20(30-11-24(26,27)28)31-22(17)35-19(18)12-5-7-15(25)8-6-12/h2-10H,11H2,1H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyUWNFMSNBKYXZKL-UHFFFAOYSA-N
MW487.41 g/mol
LogP5.33
Rot. Bonds6

About 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid

3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid (PubChem CID 90402545) has the molecular formula C24H17F4N3O4 and a molecular weight of 487.41 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid
PubChem CID90402545
Molecular FormulaC24H17F4N3O4
Molecular Weight487.41 g/mol
Exact Mass487.12
IUPAC Name3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C24H17F4N3O4/c1-29-21(32)18-17-10-16(13-3-2-4-14(9-13)23(33)34)20(30-11-24(26,27)28)31-22(17)35-19(18)12-5-7-15(25)8-6-12/h2-10H,11H2,1H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyUWNFMSNBKYXZKL-UHFFFAOYSA-N
XLogP5.33
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid (CID 90402545) is 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)O)c3)cc12.
What is the InChIKey of 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid?
The InChIKey is UWNFMSNBKYXZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O4/c1-29-21(32)18-17-10-16(13-3-2-4-14(9-13)23(33)34)20(30-11-24(26,27)28)31-22(17)35-19(18)12-5-7-15(25)8-6-12/h2-10H,11H2,1H3,(H,29,32)(H,30,31)(H,33,34).
What are the key properties of 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid?
3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid has a molecular weight of 487.41 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 90402545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).