(2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide

C26H21F3N4O5S — CID 170388465

About (2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide

(2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide (PubChem CID 170388465) 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-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide
• PubChem CID: 170388465
• 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-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide
• SMILES: O=C(NCc1cc2nc(-c3cccc(OC(F)F)n3)ccc2cn1)c1ccc2c(c1)S(=O)(=O)[C@@H](F)CCOC2
• InChI: InChI=1S/C26H21F3N4O5S/c27-23-8-9-37-14-17-5-4-15(10-22(17)39(23,35)36)25(34)31-13-18-11-21-16(12-30-18)6-7-20(32-21)19-2-1-3-24(33-19)38-26(28)29/h1-7,10-12,23,26H,8-9,13-14H2,(H,31,34)/t23-/m1/s1
• InChIKey: OVMGTYHNXAJHNX-HSZRJFAPSA-N
• XLogP: 4.21
• 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	4.21
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-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide?

The IUPAC name of (2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide (CID 170388465) is (2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide.

What is the SMILES notation for (2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide?

The canonical SMILES for (2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide is O=C(NCc1cc2nc(-c3cccc(OC(F)F)n3)ccc2cn1)c1ccc2c(c1)S(=O)(=O)[C@@H](F)CCOC2.

What is the InChIKey of (2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide?

The InChIKey is OVMGTYHNXAJHNX-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H21F3N4O5S/c27-23-8-9-37-14-17-5-4-15(10-22(17)39(23,35)36)25(34)31-13-18-11-21-16(12-30-18)6-7-20(32-21)19-2-1-3-24(33-19)38-26(28)29/h1-7,10-12,23,26H,8-9,13-14H2,(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-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide?

(2R)-N-[[2-[6-(difluoromethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide has a molecular weight of 558.54 g/mol, XLogP of 4.21, 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-1,1-dioxo-2,3,4,6-tetrahydro-5,1λ6-benzoxathiocine-9-carboxamide is sourced from PubChem (CID 170388465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).