5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-imidazol-1-ylphenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide

C32H30F3N5O3 — CID 118533411

IUPAC5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-imidazol-1-ylphenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(-n3ccnc3)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIInChI=1S/C32H30F3N5O3/c1-31(2,3)39-28(41)21-7-5-6-20(16-21)23-17-24-26(29(42)36-4)27(43-30(24)38-25(23)12-13-32(33,34)35)19-8-10-22(11-9-19)40-15-14-37-18-40/h5-11,14-18H,12-13H2,1-4H3,(H,36,42)(H,39,41)
InChIKeyPGLGNHRUNBMHRZ-UHFFFAOYSA-N
MW589.62 g/mol
LogP6.73
Rot. Bonds7

About 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-imidazol-1-ylphenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide

5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-imidazol-1-ylphenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118533411) has the molecular formula C32H30F3N5O3 and a molecular weight of 589.62 g/mol. Its IUPAC name is 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-imidazol-1-ylphenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-imidazol-1-ylphenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
PubChem CID118533411
Molecular FormulaC32H30F3N5O3
Molecular Weight589.62 g/mol
Exact Mass589.23
IUPAC Name5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-imidazol-1-ylphenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(-n3ccnc3)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIInChI=1S/C32H30F3N5O3/c1-31(2,3)39-28(41)21-7-5-6-20(16-21)23-17-24-26(29(42)36-4)27(43-30(24)38-25(23)12-13-32(33,34)35)19-8-10-22(11-9-19)40-15-14-37-18-40/h5-11,14-18H,12-13H2,1-4H3,(H,36,42)(H,39,41)
InChIKeyPGLGNHRUNBMHRZ-UHFFFAOYSA-N
XLogP6.73
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-imidazol-1-ylphenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-imidazol-1-ylphenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (CID 118533411) is 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-imidazol-1-ylphenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-imidazol-1-ylphenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-imidazol-1-ylphenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(-n3ccnc3)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12.
What is the InChIKey of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-imidazol-1-ylphenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is PGLGNHRUNBMHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O3/c1-31(2,3)39-28(41)21-7-5-6-20(16-21)23-17-24-26(29(42)36-4)27(43-30(24)38-25(23)12-13-32(33,34)35)19-8-10-22(11-9-19)40-15-14-37-18-40/h5-11,14-18H,12-13H2,1-4H3,(H,36,42)(H,39,41).
What are the key properties of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-imidazol-1-ylphenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-imidazol-1-ylphenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 589.62 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-imidazol-1-ylphenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118533411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).