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

C31H31F3N6O3 — CID 118533401

IUPAC5-[3-(tert-butylcarbamoyl)phenyl]-2-[4-(1,2-dihydrotriazol-3-yl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(N3C=CNN3)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIInChI=1S/C31H31F3N6O3/c1-30(2,3)38-27(41)20-7-5-6-19(16-20)22-17-23-25(28(42)35-4)26(43-29(23)37-24(22)12-13-31(32,33)34)18-8-10-21(11-9-18)40-15-14-36-39-40/h5-11,14-17,36,39H,12-13H2,1-4H3,(H,35,42)(H,38,41)
InChIKeyNPSDHYGBIJQKGA-UHFFFAOYSA-N
MW592.62 g/mol
LogP5.84
Rot. Bonds7

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

5-[3-(tert-butylcarbamoyl)phenyl]-2-[4-(1,2-dihydrotriazol-3-yl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118533401) has the molecular formula C31H31F3N6O3 and a molecular weight of 592.62 g/mol. Its IUPAC name is 5-[3-(tert-butylcarbamoyl)phenyl]-2-[4-(1,2-dihydrotriazol-3-yl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-(tert-butylcarbamoyl)phenyl]-2-[4-(1,2-dihydrotriazol-3-yl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
PubChem CID118533401
Molecular FormulaC31H31F3N6O3
Molecular Weight592.62 g/mol
Exact Mass592.24
IUPAC Name5-[3-(tert-butylcarbamoyl)phenyl]-2-[4-(1,2-dihydrotriazol-3-yl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(N3C=CNN3)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIInChI=1S/C31H31F3N6O3/c1-30(2,3)38-27(41)20-7-5-6-19(16-20)22-17-23-25(28(42)35-4)26(43-29(23)37-24(22)12-13-31(32,33)34)18-8-10-21(11-9-18)40-15-14-36-39-40/h5-11,14-17,36,39H,12-13H2,1-4H3,(H,35,42)(H,38,41)
InChIKeyNPSDHYGBIJQKGA-UHFFFAOYSA-N
XLogP5.84
TPSA111.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-2-[4-(1,2-dihydrotriazol-3-yl)phenyl]-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-(1,2-dihydrotriazol-3-yl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (CID 118533401) is 5-[3-(tert-butylcarbamoyl)phenyl]-2-[4-(1,2-dihydrotriazol-3-yl)phenyl]-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-(1,2-dihydrotriazol-3-yl)phenyl]-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-(1,2-dihydrotriazol-3-yl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(N3C=CNN3)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-(1,2-dihydrotriazol-3-yl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is NPSDHYGBIJQKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O3/c1-30(2,3)38-27(41)20-7-5-6-19(16-20)22-17-23-25(28(42)35-4)26(43-29(23)37-24(22)12-13-31(32,33)34)18-8-10-21(11-9-18)40-15-14-36-39-40/h5-11,14-17,36,39H,12-13H2,1-4H3,(H,35,42)(H,38,41).
What are the key properties of 5-[3-(tert-butylcarbamoyl)phenyl]-2-[4-(1,2-dihydrotriazol-3-yl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
5-[3-(tert-butylcarbamoyl)phenyl]-2-[4-(1,2-dihydrotriazol-3-yl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 592.62 g/mol, XLogP of 5.84, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(tert-butylcarbamoyl)phenyl]-2-[4-(1,2-dihydrotriazol-3-yl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118533401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).