tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoate

C28H25F4N3O4 — CID 90402317

IUPACtert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)OC(C)(C)C)c3)cc12
InChIInChI=1S/C28H25F4N3O4/c1-27(2,3)39-26(37)17-7-5-6-16(12-17)19-13-20-21(24(36)33-4)22(15-8-10-18(29)11-9-15)38-25(20)35-23(19)34-14-28(30,31)32/h5-13H,14H2,1-4H3,(H,33,36)(H,34,35)
InChIKeyYVRNGJUIERNUKQ-UHFFFAOYSA-N
MW543.52 g/mol
LogP6.59
Rot. Bonds6

About tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoate

tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoate (PubChem CID 90402317) has the molecular formula C28H25F4N3O4 and a molecular weight of 543.52 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoate
PubChem CID90402317
Molecular FormulaC28H25F4N3O4
Molecular Weight543.52 g/mol
Exact Mass543.18
IUPAC Nametert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)OC(C)(C)C)c3)cc12
InChIInChI=1S/C28H25F4N3O4/c1-27(2,3)39-26(37)17-7-5-6-16(12-17)19-13-20-21(24(36)33-4)22(15-8-10-18(29)11-9-15)38-25(20)35-23(19)34-14-28(30,31)32/h5-13H,14H2,1-4H3,(H,33,36)(H,34,35)
InChIKeyYVRNGJUIERNUKQ-UHFFFAOYSA-N
XLogP6.59
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.52
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoate?
The IUPAC name of tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoate (CID 90402317) is tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoate.
What is the SMILES notation for tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoate?
The canonical SMILES for tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoate is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)OC(C)(C)C)c3)cc12.
What is the InChIKey of tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoate?
The InChIKey is YVRNGJUIERNUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N3O4/c1-27(2,3)39-26(37)17-7-5-6-16(12-17)19-13-20-21(24(36)33-4)22(15-8-10-18(29)11-9-15)38-25(20)35-23(19)34-14-28(30,31)32/h5-13H,14H2,1-4H3,(H,33,36)(H,34,35).
What are the key properties of tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoate?
tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoate has a molecular weight of 543.52 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]benzoate is sourced from PubChem (CID 90402317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).