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

C24H16F5N3O4 — CID 90402419

IUPAC2-fluoro-5-[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(-c3ccc(F)c(C(=O)O)c3)cc12
InChIInChI=1S/C24H16F5N3O4/c1-30-21(33)18-16-9-14(12-4-7-17(26)15(8-12)23(34)35)20(31-10-24(27,28)29)32-22(16)36-19(18)11-2-5-13(25)6-3-11/h2-9H,10H2,1H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyYYPGFSUGXLLPKV-UHFFFAOYSA-N
MW505.40 g/mol
LogP5.47
Rot. Bonds6

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

2-fluoro-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid (PubChem CID 90402419) has the molecular formula C24H16F5N3O4 and a molecular weight of 505.40 g/mol. Its IUPAC name is 2-fluoro-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid
PubChem CID90402419
Molecular FormulaC24H16F5N3O4
Molecular Weight505.40 g/mol
Exact Mass505.11
IUPAC Name2-fluoro-5-[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(-c3ccc(F)c(C(=O)O)c3)cc12
InChIInChI=1S/C24H16F5N3O4/c1-30-21(33)18-16-9-14(12-4-7-17(26)15(8-12)23(34)35)20(31-10-24(27,28)29)32-22(16)36-19(18)11-2-5-13(25)6-3-11/h2-9H,10H2,1H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyYYPGFSUGXLLPKV-UHFFFAOYSA-N
XLogP5.47
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid?
The IUPAC name of 2-fluoro-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid (CID 90402419) is 2-fluoro-5-[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 2-fluoro-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[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(-c3ccc(F)c(C(=O)O)c3)cc12.
What is the InChIKey of 2-fluoro-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid?
The InChIKey is YYPGFSUGXLLPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F5N3O4/c1-30-21(33)18-16-9-14(12-4-7-17(26)15(8-12)23(34)35)20(31-10-24(27,28)29)32-22(16)36-19(18)11-2-5-13(25)6-3-11/h2-9H,10H2,1H3,(H,30,33)(H,31,32)(H,34,35).
What are the key properties of 2-fluoro-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid?
2-fluoro-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid has a molecular weight of 505.40 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 90402419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).