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

C33H26F6N8O3 — CID 129031590

IUPAC5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(trifluoromethyl)triazol-2-yl]phenyl]furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(-n3ncc(C(F)(F)F)n3)cc2)oc2nc(-n3cc(C(F)(F)F)cn3)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIInChI=1S/C33H26F6N8O3/c1-31(2,3)44-28(48)19-7-5-6-18(12-19)22-13-23-25(29(49)40-4)26(50-30(23)43-27(22)46-16-20(14-41-46)32(34,35)36)17-8-10-21(11-9-17)47-42-15-24(45-47)33(37,38)39/h5-16H,1-4H3,(H,40,49)(H,44,48)
InChIKeyVRINOKQHJXHMRW-UHFFFAOYSA-N
MW696.61 g/mol
LogP6.85
Rot. Bonds6

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

5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(trifluoromethyl)triazol-2-yl]phenyl]furo[2,3-b]pyridine-3-carboxamide (PubChem CID 129031590) has the molecular formula C33H26F6N8O3 and a molecular weight of 696.61 g/mol. Its IUPAC name is 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(trifluoromethyl)triazol-2-yl]phenyl]furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(trifluoromethyl)triazol-2-yl]phenyl]furo[2,3-b]pyridine-3-carboxamide
PubChem CID129031590
Molecular FormulaC33H26F6N8O3
Molecular Weight696.61 g/mol
Exact Mass696.20
IUPAC Name5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(trifluoromethyl)triazol-2-yl]phenyl]furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(-n3ncc(C(F)(F)F)n3)cc2)oc2nc(-n3cc(C(F)(F)F)cn3)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIInChI=1S/C33H26F6N8O3/c1-31(2,3)44-28(48)19-7-5-6-18(12-19)22-13-23-25(29(49)40-4)26(50-30(23)43-27(22)46-16-20(14-41-46)32(34,35)36)17-8-10-21(11-9-17)47-42-15-24(45-47)33(37,38)39/h5-16H,1-4H3,(H,40,49)(H,44,48)
InChIKeyVRINOKQHJXHMRW-UHFFFAOYSA-N
XLogP6.85
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.61
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(trifluoromethyl)triazol-2-yl]phenyl]furo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(trifluoromethyl)triazol-2-yl]phenyl]furo[2,3-b]pyridine-3-carboxamide (CID 129031590) is 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(trifluoromethyl)triazol-2-yl]phenyl]furo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(trifluoromethyl)triazol-2-yl]phenyl]furo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(trifluoromethyl)triazol-2-yl]phenyl]furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(-n3ncc(C(F)(F)F)n3)cc2)oc2nc(-n3cc(C(F)(F)F)cn3)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12.
What is the InChIKey of 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(trifluoromethyl)triazol-2-yl]phenyl]furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is VRINOKQHJXHMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F6N8O3/c1-31(2,3)44-28(48)19-7-5-6-18(12-19)22-13-23-25(29(49)40-4)26(50-30(23)43-27(22)46-16-20(14-41-46)32(34,35)36)17-8-10-21(11-9-17)47-42-15-24(45-47)33(37,38)39/h5-16H,1-4H3,(H,40,49)(H,44,48).
What are the key properties of 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(trifluoromethyl)triazol-2-yl]phenyl]furo[2,3-b]pyridine-3-carboxamide?
5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(trifluoromethyl)triazol-2-yl]phenyl]furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 696.61 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(trifluoromethyl)triazol-2-yl]phenyl]furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 129031590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).