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

C26H21F3N4O5S — CID 170389748

About (2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-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]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170389748) has the molecular formula C26H21F3N4O5S and a molecular weight of 558.54 g/mol. Its IUPAC name is (2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-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]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170389748
• Molecular Formula: C26H21F3N4O5S
• Molecular Weight: 558.54 g/mol
• Exact Mass: 558.12
• IUPAC Name: (2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: Cc1cc(C(=O)NCc2cc3nc(-c4cccc(OC(F)F)n4)ccc3cn2)cc2c1COC[C@H](F)S2(=O)=O
• InChI: InChI=1S/C26H21F3N4O5S/c1-14-7-16(8-22-18(14)12-37-13-23(27)39(22,35)36)25(34)31-11-17-9-21-15(10-30-17)5-6-20(32-21)19-3-2-4-24(33-19)38-26(28)29/h2-10,23,26H,11-13H2,1H3,(H,31,34)/t23-/m1/s1
• InChIKey: BUPGOKPUHULJGV-HSZRJFAPSA-N
• XLogP: 4.13
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	4.13
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]-2-fluoro-6-methyl-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]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170389748) is (2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-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]-2-fluoro-6-methyl-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]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is Cc1cc(C(=O)NCc2cc3nc(-c4cccc(OC(F)F)n4)ccc3cn2)cc2c1COC[C@H](F)S2(=O)=O.

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

The InChIKey is BUPGOKPUHULJGV-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H21F3N4O5S/c1-14-7-16(8-22-18(14)12-37-13-23(27)39(22,35)36)25(34)31-11-17-9-21-15(10-30-17)5-6-20(32-21)19-3-2-4-24(33-19)38-26(28)29/h2-10,23,26H,11-13H2,1H3,(H,31,34)/t23-/m1/s1.

What are the key properties of (2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-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]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 558.54 g/mol, XLogP of 4.13, 6 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]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170389748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).