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

C33H32F3N5O3 — CID 129013316

IUPAC5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-[4-(5-methylimidazol-1-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(-n3cncc3C)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIInChI=1S/C33H32F3N5O3/c1-19-17-38-18-41(19)23-11-9-20(10-12-23)28-27(30(43)37-5)25-16-24(26(39-31(25)44-28)13-14-33(34,35)36)21-7-6-8-22(15-21)29(42)40-32(2,3)4/h6-12,15-18H,13-14H2,1-5H3,(H,37,43)(H,40,42)
InChIKeyBHLURETWEDZGRM-UHFFFAOYSA-N
MW603.65 g/mol
LogP7.04
Rot. Bonds7

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

5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-[4-(5-methylimidazol-1-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 129013316) has the molecular formula C33H32F3N5O3 and a molecular weight of 603.65 g/mol. Its IUPAC name is 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-[4-(5-methylimidazol-1-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-(5-methylimidazol-1-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
PubChem CID129013316
Molecular FormulaC33H32F3N5O3
Molecular Weight603.65 g/mol
Exact Mass603.25
IUPAC Name5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-[4-(5-methylimidazol-1-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(-n3cncc3C)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIInChI=1S/C33H32F3N5O3/c1-19-17-38-18-41(19)23-11-9-20(10-12-23)28-27(30(43)37-5)25-16-24(26(39-31(25)44-28)13-14-33(34,35)36)21-7-6-8-22(15-21)29(42)40-32(2,3)4/h6-12,15-18H,13-14H2,1-5H3,(H,37,43)(H,40,42)
InChIKeyBHLURETWEDZGRM-UHFFFAOYSA-N
XLogP7.04
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 57.04
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]-N-methyl-2-[4-(5-methylimidazol-1-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-(5-methylimidazol-1-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (CID 129013316) is 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-[4-(5-methylimidazol-1-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-(5-methylimidazol-1-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-(5-methylimidazol-1-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(-n3cncc3C)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-(5-methylimidazol-1-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is BHLURETWEDZGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O3/c1-19-17-38-18-41(19)23-11-9-20(10-12-23)28-27(30(43)37-5)25-16-24(26(39-31(25)44-28)13-14-33(34,35)36)21-7-6-8-22(15-21)29(42)40-32(2,3)4/h6-12,15-18H,13-14H2,1-5H3,(H,37,43)(H,40,42).
What are the key properties of 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-[4-(5-methylimidazol-1-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-[4-(5-methylimidazol-1-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 603.65 g/mol, XLogP of 7.04, 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]-N-methyl-2-[4-(5-methylimidazol-1-yl)phenyl]-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 129013316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).