[2,6-difluoro-3-[2-(3-fluoro-4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(2R)-2-methyl-7-oxa-4-azatricyclo[3.2.0.01,3]heptan-4-yl]methanone

C27H19F3N2O5S — CID 174249755

About [2,6-difluoro-3-[2-(3-fluoro-4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(2R)-2-methyl-7-oxa-4-azatricyclo[3.2.0.01,3]heptan-4-yl]methanone

[2,6-difluoro-3-[2-(3-fluoro-4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(2R)-2-methyl-7-oxa-4-azatricyclo[3.2.0.01,3]heptan-4-yl]methanone (PubChem CID 174249755) has the molecular formula C27H19F3N2O5S and a molecular weight of 540.52 g/mol. Its IUPAC name is [2,6-difluoro-3-[2-(3-fluoro-4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(2R)-2-methyl-7-oxa-4-azatricyclo[3.2.0.01,3]heptan-4-yl]methanone.

Molecular Properties

• Compound Name: [2,6-difluoro-3-[2-(3-fluoro-4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(2R)-2-methyl-7-oxa-4-azatricyclo[3.2.0.01,3]heptan-4-yl]methanone
• PubChem CID: 174249755
• Molecular Formula: C27H19F3N2O5S
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.10
• IUPAC Name: [2,6-difluoro-3-[2-(3-fluoro-4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(2R)-2-methyl-7-oxa-4-azatricyclo[3.2.0.01,3]heptan-4-yl]methanone
• SMILES: CC1C2N(C(=O)c3c(F)ccc(-c4ccnc5cc(-c6ccc(S(C)(=O)=O)c(F)c6)oc45)c3F)C3COC132
• InChI: InChI=1S/C27H19F3N2O5S/c1-12-25-27(12)21(11-36-27)32(25)26(33)22-16(28)5-4-14(23(22)30)15-7-8-31-18-10-19(37-24(15)18)13-3-6-20(17(29)9-13)38(2,34)35/h3-10,12,21,25H,11H2,1-2H3
• InChIKey: QKICFRZJCGCDFL-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 89.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-3-[2-(3-fluoro-4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(2R)-2-methyl-7-oxa-4-azatricyclo[3.2.0.01,3]heptan-4-yl]methanone?

The IUPAC name of [2,6-difluoro-3-[2-(3-fluoro-4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(2R)-2-methyl-7-oxa-4-azatricyclo[3.2.0.01,3]heptan-4-yl]methanone (CID 174249755) is [2,6-difluoro-3-[2-(3-fluoro-4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(2R)-2-methyl-7-oxa-4-azatricyclo[3.2.0.01,3]heptan-4-yl]methanone.

What is the SMILES notation for [2,6-difluoro-3-[2-(3-fluoro-4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(2R)-2-methyl-7-oxa-4-azatricyclo[3.2.0.01,3]heptan-4-yl]methanone?

The canonical SMILES for [2,6-difluoro-3-[2-(3-fluoro-4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(2R)-2-methyl-7-oxa-4-azatricyclo[3.2.0.01,3]heptan-4-yl]methanone is CC1C2N(C(=O)c3c(F)ccc(-c4ccnc5cc(-c6ccc(S(C)(=O)=O)c(F)c6)oc45)c3F)C3COC132.

What is the InChIKey of [2,6-difluoro-3-[2-(3-fluoro-4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(2R)-2-methyl-7-oxa-4-azatricyclo[3.2.0.01,3]heptan-4-yl]methanone?

The InChIKey is QKICFRZJCGCDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N2O5S/c1-12-25-27(12)21(11-36-27)32(25)26(33)22-16(28)5-4-14(23(22)30)15-7-8-31-18-10-19(37-24(15)18)13-3-6-20(17(29)9-13)38(2,34)35/h3-10,12,21,25H,11H2,1-2H3.

What are the key properties of [2,6-difluoro-3-[2-(3-fluoro-4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(2R)-2-methyl-7-oxa-4-azatricyclo[3.2.0.01,3]heptan-4-yl]methanone?

[2,6-difluoro-3-[2-(3-fluoro-4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(2R)-2-methyl-7-oxa-4-azatricyclo[3.2.0.01,3]heptan-4-yl]methanone has a molecular weight of 540.52 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-difluoro-3-[2-(3-fluoro-4-methylsulfonylphenyl)furo[3,2-b]pyridin-7-yl]phenyl]-[(2R)-2-methyl-7-oxa-4-azatricyclo[3.2.0.01,3]heptan-4-yl]methanone is sourced from PubChem (CID 174249755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).