(3R)-5-[(2S)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C27H23F3N2O6 — CID 167580289

About (3R)-5-[(2S)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-5-[(2S)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 167580289) has the molecular formula C27H23F3N2O6 and a molecular weight of 528.48 g/mol. Its IUPAC name is (3R)-5-[(2S)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-5-[(2S)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 167580289
• Molecular Formula: C27H23F3N2O6
• Molecular Weight: 528.48 g/mol
• Exact Mass: 528.15
• IUPAC Name: (3R)-5-[(2S)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: C[C@](O)(CCC(=O)c1ccc2c(c1)OC(F)(F)O2)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@]2(C)C(N)=O
• InChI: InChI=1S/C27H23F3N2O6/c1-25(24(31)34)13-36-23-17(25)12-21(32-22(23)14-3-6-16(28)7-4-14)26(2,35)10-9-18(33)15-5-8-19-20(11-15)38-27(29,30)37-19/h3-8,11-12,35H,9-10,13H2,1-2H3,(H2,31,34)/t25-,26-/m0/s1
• InChIKey: HCAVZBHMXJGWLH-UIOOFZCWSA-N
• XLogP: 4.22
• TPSA: 120.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2S)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of (3R)-5-[(2S)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 167580289) is (3R)-5-[(2S)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for (3R)-5-[(2S)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for (3R)-5-[(2S)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is C[C@](O)(CCC(=O)c1ccc2c(c1)OC(F)(F)O2)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@]2(C)C(N)=O.

What is the InChIKey of (3R)-5-[(2S)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The InChIKey is HCAVZBHMXJGWLH-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H23F3N2O6/c1-25(24(31)34)13-36-23-17(25)12-21(32-22(23)14-3-6-16(28)7-4-14)26(2,35)10-9-18(33)15-5-8-19-20(11-15)38-27(29,30)37-19/h3-8,11-12,35H,9-10,13H2,1-2H3,(H2,31,34)/t25-,26-/m0/s1.

What are the key properties of (3R)-5-[(2S)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

(3R)-5-[(2S)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 528.48 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[(2S)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 167580289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).