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

C33H35F3N4O3 — CID 118587126

IUPAC5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyrrolidin-1-ylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(N3CCCC3)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIInChI=1S/C33H35F3N4O3/c1-32(2,3)39-29(41)22-9-7-8-21(18-22)24-19-25-27(30(42)37-4)28(43-31(25)38-26(24)14-15-33(34,35)36)20-10-12-23(13-11-20)40-16-5-6-17-40/h7-13,18-19H,5-6,14-17H2,1-4H3,(H,37,42)(H,39,41)
InChIKeyADAFUPRBKMLCBX-UHFFFAOYSA-N
MW592.66 g/mol
LogP7.14
Rot. Bonds7

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

5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyrrolidin-1-ylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118587126) has the molecular formula C33H35F3N4O3 and a molecular weight of 592.66 g/mol. Its IUPAC name is 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyrrolidin-1-ylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyrrolidin-1-ylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
PubChem CID118587126
Molecular FormulaC33H35F3N4O3
Molecular Weight592.66 g/mol
Exact Mass592.27
IUPAC Name5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyrrolidin-1-ylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(N3CCCC3)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIInChI=1S/C33H35F3N4O3/c1-32(2,3)39-29(41)22-9-7-8-21(18-22)24-19-25-27(30(42)37-4)28(43-31(25)38-26(24)14-15-33(34,35)36)20-10-12-23(13-11-20)40-16-5-6-17-40/h7-13,18-19H,5-6,14-17H2,1-4H3,(H,37,42)(H,39,41)
InChIKeyADAFUPRBKMLCBX-UHFFFAOYSA-N
XLogP7.14
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyrrolidin-1-ylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyrrolidin-1-ylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (CID 118587126) is 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyrrolidin-1-ylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyrrolidin-1-ylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyrrolidin-1-ylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(N3CCCC3)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]-N-methyl-2-(4-pyrrolidin-1-ylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is ADAFUPRBKMLCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O3/c1-32(2,3)39-29(41)22-9-7-8-21(18-22)24-19-25-27(30(42)37-4)28(43-31(25)38-26(24)14-15-33(34,35)36)20-10-12-23(13-11-20)40-16-5-6-17-40/h7-13,18-19H,5-6,14-17H2,1-4H3,(H,37,42)(H,39,41).
What are the key properties of 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyrrolidin-1-ylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyrrolidin-1-ylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 592.66 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyrrolidin-1-ylphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118587126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).