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

C27H23F3N4O5S — CID 170389051

About (2R)-N-[[2-[6-(difluoromethyl)-2-methoxy-3-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-(difluoromethyl)-2-methoxy-3-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 170389051) has the molecular formula C27H23F3N4O5S and a molecular weight of 572.57 g/mol. Its IUPAC name is (2R)-N-[[2-[6-(difluoromethyl)-2-methoxy-3-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-(difluoromethyl)-2-methoxy-3-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: 170389051
• Molecular Formula: C27H23F3N4O5S
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.13
• IUPAC Name: (2R)-N-[[2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: COc1nc(C(F)F)ccc1-c1ccc2cnc(CNC(=O)c3cc(C)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1
• InChI: InChI=1S/C27H23F3N4O5S/c1-14-7-16(8-23-19(14)12-39-13-24(28)40(23,36)37)26(35)32-11-17-9-22-15(10-31-17)3-5-20(33-22)18-4-6-21(25(29)30)34-27(18)38-2/h3-10,24-25H,11-13H2,1-2H3,(H,32,35)/t24-/m1/s1
• InChIKey: PTQNBSYEUNYICA-XMMPIXPASA-N
• XLogP: 4.48
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-[6-(difluoromethyl)-2-methoxy-3-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-(difluoromethyl)-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170389051) is (2R)-N-[[2-[6-(difluoromethyl)-2-methoxy-3-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-(difluoromethyl)-2-methoxy-3-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-(difluoromethyl)-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is COc1nc(C(F)F)ccc1-c1ccc2cnc(CNC(=O)c3cc(C)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1.

What is the InChIKey of (2R)-N-[[2-[6-(difluoromethyl)-2-methoxy-3-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 PTQNBSYEUNYICA-XMMPIXPASA-N. The full InChI is InChI=1S/C27H23F3N4O5S/c1-14-7-16(8-23-19(14)12-39-13-24(28)40(23,36)37)26(35)32-11-17-9-22-15(10-31-17)3-5-20(33-22)18-4-6-21(25(29)30)34-27(18)38-2/h3-10,24-25H,11-13H2,1-2H3,(H,32,35)/t24-/m1/s1.

What are the key properties of (2R)-N-[[2-[6-(difluoromethyl)-2-methoxy-3-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-(difluoromethyl)-2-methoxy-3-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 572.57 g/mol, XLogP of 4.48, 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-(difluoromethyl)-2-methoxy-3-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 170389051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).