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

C32H31F3N6O3 — CID 118533405

IUPAC5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(-n3cnnc3C)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIInChI=1S/C32H31F3N6O3/c1-18-40-37-17-41(18)22-11-9-19(10-12-22)27-26(29(43)36-5)24-16-23(25(38-30(24)44-27)13-14-32(33,34)35)20-7-6-8-21(15-20)28(42)39-31(2,3)4/h6-12,15-17H,13-14H2,1-5H3,(H,36,43)(H,39,42)
InChIKeyBGLWSGBWJBHRAK-UHFFFAOYSA-N
MW604.63 g/mol
LogP6.43
Rot. Bonds7

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

5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118533405) has the molecular formula C32H31F3N6O3 and a molecular weight of 604.63 g/mol. Its IUPAC name is 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
PubChem CID118533405
Molecular FormulaC32H31F3N6O3
Molecular Weight604.63 g/mol
Exact Mass604.24
IUPAC Name5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(-n3cnnc3C)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIInChI=1S/C32H31F3N6O3/c1-18-40-37-17-41(18)22-11-9-19(10-12-22)27-26(29(43)36-5)24-16-23(25(38-30(24)44-27)13-14-32(33,34)35)20-7-6-8-21(15-20)28(42)39-31(2,3)4/h6-12,15-17H,13-14H2,1-5H3,(H,36,43)(H,39,42)
InChIKeyBGLWSGBWJBHRAK-UHFFFAOYSA-N
XLogP6.43
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]-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-(3-methyl-1,2,4-triazol-4-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (CID 118533405) is 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]-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-(3-methyl-1,2,4-triazol-4-yl)phenyl]-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-(3-methyl-1,2,4-triazol-4-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(-n3cnnc3C)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-(3-methyl-1,2,4-triazol-4-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is BGLWSGBWJBHRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O3/c1-18-40-37-17-41(18)22-11-9-19(10-12-22)27-26(29(43)36-5)24-16-23(25(38-30(24)44-27)13-14-32(33,34)35)20-7-6-8-21(15-20)28(42)39-31(2,3)4/h6-12,15-17H,13-14H2,1-5H3,(H,36,43)(H,39,42).
What are the key properties of 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 604.63 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-[4-(3-methyl-1,2,4-triazol-4-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118533405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).