(2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C28H23F5N4O5S — CID 170390875

About (2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

(2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170390875) has the molecular formula C28H23F5N4O5S and a molecular weight of 622.57 g/mol. Its IUPAC name is (2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

• Compound Name: (2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170390875
• Molecular Formula: C28H23F5N4O5S
• Molecular Weight: 622.57 g/mol
• Exact Mass: 622.13
• IUPAC Name: (2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: CCOc1nc(C(F)F)ccc1-c1ccc2cnc(CNC(=O)c3cc(C(F)F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1
• InChI: InChI=1S/C28H23F5N4O5S/c1-2-42-28-17(4-6-21(37-28)26(32)33)20-5-3-14-10-34-16(9-22(14)36-20)11-35-27(38)15-7-18(25(30)31)19-12-41-13-24(29)43(39,40)23(19)8-15/h3-10,24-26H,2,11-13H2,1H3,(H,35,38)/t24-/m1/s1
• InChIKey: XMAYXDCEGQWGEF-XMMPIXPASA-N
• XLogP: 5.50
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.57
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The IUPAC name of (2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170390875) is (2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

What is the SMILES notation for (2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The canonical SMILES for (2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is CCOc1nc(C(F)F)ccc1-c1ccc2cnc(CNC(=O)c3cc(C(F)F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1.

What is the InChIKey of (2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The InChIKey is XMAYXDCEGQWGEF-XMMPIXPASA-N. The full InChI is InChI=1S/C28H23F5N4O5S/c1-2-42-28-17(4-6-21(37-28)26(32)33)20-5-3-14-10-34-16(9-22(14)36-20)11-35-27(38)15-7-18(25(30)31)19-12-41-13-24(29)43(39,40)23(19)8-15/h3-10,24-26H,2,11-13H2,1H3,(H,35,38)/t24-/m1/s1.

What are the key properties of (2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

(2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 622.57 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-ethoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170390875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).