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

C26H19F5N4O5S — CID 170390674

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

(2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-6-(difluoromethyl)-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170390674) has the molecular formula C26H19F5N4O5S and a molecular weight of 594.52 g/mol. Its IUPAC name is (2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-6-(difluoromethyl)-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-6-(difluoromethyl)-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170390674
• Molecular Formula: C26H19F5N4O5S
• Molecular Weight: 594.52 g/mol
• Exact Mass: 594.10
• IUPAC Name: (2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-6-(difluoromethyl)-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: O=C(NCc1cc2nc(-c3cccc(OC(F)F)n3)ccc2cn1)c1cc(C(F)F)c2c(c1)S(=O)(=O)[C@@H](F)COC2
• InChI: InChI=1S/C26H19F5N4O5S/c27-22-12-39-11-17-16(24(28)29)6-14(7-21(17)41(22,37)38)25(36)33-10-15-8-20-13(9-32-15)4-5-19(34-20)18-2-1-3-23(35-18)40-26(30)31/h1-9,22,24,26H,10-12H2,(H,33,36)/t22-/m1/s1
• InChIKey: VUYNGPVYXLDYOR-JOCHJYFZSA-N
• XLogP: 4.76
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.52
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-6-(difluoromethyl)-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170390674) is (2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-6-(difluoromethyl)-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

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

The canonical SMILES for (2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-6-(difluoromethyl)-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is O=C(NCc1cc2nc(-c3cccc(OC(F)F)n3)ccc2cn1)c1cc(C(F)F)c2c(c1)S(=O)(=O)[C@@H](F)COC2.

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

The InChIKey is VUYNGPVYXLDYOR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H19F5N4O5S/c27-22-12-39-11-17-16(24(28)29)6-14(7-21(17)41(22,37)38)25(36)33-10-15-8-20-13(9-32-15)4-5-19(34-20)18-2-1-3-23(35-18)40-26(30)31/h1-9,22,24,26H,10-12H2,(H,33,36)/t22-/m1/s1.

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

(2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-6-(difluoromethyl)-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 594.52 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-6-(difluoromethyl)-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170390674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).