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

C27H22F4N4O5S — CID 170388469

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

(2R)-N-[[2-[6-[(1R)-1,2-difluoroethyl]-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170388469) has the molecular formula C27H22F4N4O5S and a molecular weight of 590.56 g/mol. Its IUPAC name is (2R)-N-[[2-[6-[(1R)-1,2-difluoroethyl]-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[[2-[6-[(1R)-1,2-difluoroethyl]-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170388469
• Molecular Formula: C27H22F4N4O5S
• Molecular Weight: 590.56 g/mol
• Exact Mass: 590.12
• IUPAC Name: (2R)-N-[[2-[6-[(1R)-1,2-difluoroethyl]-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: COc1nc([C@@H](F)CF)ccc1-c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1
• InChI: InChI=1S/C27H22F4N4O5S/c1-39-27-17(3-5-22(35-27)20(30)9-28)21-4-2-14-10-32-16(8-23(14)34-21)11-33-26(36)15-6-19(29)18-12-40-13-25(31)41(37,38)24(18)7-15/h2-8,10,20,25H,9,11-13H2,1H3,(H,33,36)/t20-,25+/m0/s1
• InChIKey: RKESHSDNNZYKKD-NBGIEHNGSA-N
• XLogP: 4.35
• 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	590.56
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[[2-[6-[(1R)-1,2-difluoroethyl]-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170388469) is (2R)-N-[[2-[6-[(1R)-1,2-difluoroethyl]-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

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

The canonical SMILES for (2R)-N-[[2-[6-[(1R)-1,2-difluoroethyl]-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is COc1nc([C@@H](F)CF)ccc1-c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1.

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

The InChIKey is RKESHSDNNZYKKD-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H22F4N4O5S/c1-39-27-17(3-5-22(35-27)20(30)9-28)21-4-2-14-10-32-16(8-23(14)34-21)11-33-26(36)15-6-19(29)18-12-40-13-25(31)41(37,38)24(18)7-15/h2-8,10,20,25H,9,11-13H2,1H3,(H,33,36)/t20-,25+/m0/s1.

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

(2R)-N-[[2-[6-[(1R)-1,2-difluoroethyl]-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 590.56 g/mol, XLogP of 4.35, 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-[(1R)-1,2-difluoroethyl]-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170388469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).