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

C25H19F4N3O5 — CID 90402315

IUPAC5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3ccc(OC)c(C(=O)O)c3)cc12
InChIInChI=1S/C25H19F4N3O5/c1-30-22(33)19-17-10-15(13-5-8-18(36-2)16(9-13)24(34)35)21(31-11-25(27,28)29)32-23(17)37-20(19)12-3-6-14(26)7-4-12/h3-10H,11H2,1-2H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyHAVJGBXQBKYIKK-UHFFFAOYSA-N
MW517.44 g/mol
LogP5.34
Rot. Bonds7

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

5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid (PubChem CID 90402315) has the molecular formula C25H19F4N3O5 and a molecular weight of 517.44 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid
PubChem CID90402315
Molecular FormulaC25H19F4N3O5
Molecular Weight517.44 g/mol
Exact Mass517.13
IUPAC Name5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3ccc(OC)c(C(=O)O)c3)cc12
InChIInChI=1S/C25H19F4N3O5/c1-30-22(33)19-17-10-15(13-5-8-18(36-2)16(9-13)24(34)35)21(31-11-25(27,28)29)32-23(17)37-20(19)12-3-6-14(26)7-4-12/h3-10H,11H2,1-2H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyHAVJGBXQBKYIKK-UHFFFAOYSA-N
XLogP5.34
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.44
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid?
The IUPAC name of 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid (CID 90402315) is 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3ccc(OC)c(C(=O)O)c3)cc12.
What is the InChIKey of 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid?
The InChIKey is HAVJGBXQBKYIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O5/c1-30-22(33)19-17-10-15(13-5-8-18(36-2)16(9-13)24(34)35)21(31-11-25(27,28)29)32-23(17)37-20(19)12-3-6-14(26)7-4-12/h3-10H,11H2,1-2H3,(H,30,33)(H,31,32)(H,34,35).
What are the key properties of 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid?
5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid has a molecular weight of 517.44 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 90402315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).