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

C34H31F3N4O4 — CID 118586425

IUPAC5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyridin-2-yloxyphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(Oc3ccccn3)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIInChI=1S/C34H31F3N4O4/c1-33(2,3)41-30(42)22-9-7-8-21(18-22)24-19-25-28(31(43)38-4)29(45-32(25)40-26(24)15-16-34(35,36)37)20-11-13-23(14-12-20)44-27-10-5-6-17-39-27/h5-14,17-19H,15-16H2,1-4H3,(H,38,43)(H,41,42)
InChIKeyVHOXWAOTFPTZJU-UHFFFAOYSA-N
MW616.64 g/mol
LogP7.73
Rot. Bonds8

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

5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyridin-2-yloxyphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118586425) has the molecular formula C34H31F3N4O4 and a molecular weight of 616.64 g/mol. Its IUPAC name is 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyridin-2-yloxyphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyridin-2-yloxyphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
PubChem CID118586425
Molecular FormulaC34H31F3N4O4
Molecular Weight616.64 g/mol
Exact Mass616.23
IUPAC Name5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyridin-2-yloxyphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(Oc3ccccn3)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIInChI=1S/C34H31F3N4O4/c1-33(2,3)41-30(42)22-9-7-8-21(18-22)24-19-25-28(31(43)38-4)29(45-32(25)40-26(24)15-16-34(35,36)37)20-11-13-23(14-12-20)44-27-10-5-6-17-39-27/h5-14,17-19H,15-16H2,1-4H3,(H,38,43)(H,41,42)
InChIKeyVHOXWAOTFPTZJU-UHFFFAOYSA-N
XLogP7.73
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.64
LogP ≤ 57.73
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-pyridin-2-yloxyphenyl)-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-pyridin-2-yloxyphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (CID 118586425) is 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyridin-2-yloxyphenyl)-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-pyridin-2-yloxyphenyl)-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-pyridin-2-yloxyphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(Oc3ccccn3)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-pyridin-2-yloxyphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is VHOXWAOTFPTZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N4O4/c1-33(2,3)41-30(42)22-9-7-8-21(18-22)24-19-25-28(31(43)38-4)29(45-32(25)40-26(24)15-16-34(35,36)37)20-11-13-23(14-12-20)44-27-10-5-6-17-39-27/h5-14,17-19H,15-16H2,1-4H3,(H,38,43)(H,41,42).
What are the key properties of 5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyridin-2-yloxyphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?
5-[3-(tert-butylcarbamoyl)phenyl]-N-methyl-2-(4-pyridin-2-yloxyphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 616.64 g/mol, XLogP of 7.73, 8 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-pyridin-2-yloxyphenyl)-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118586425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).