(2R)-N-[[2-[6-(1,1-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 170388630

About (2R)-N-[[2-[6-(1,1-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-(1,1-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 170388630) has the molecular formula C27H22F4N4O5S and a molecular weight of 590.56 g/mol. Its IUPAC name is (2R)-N-[[2-[6-(1,1-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-(1,1-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: 170388630
• Molecular Formula: C27H22F4N4O5S
• Molecular Weight: 590.56 g/mol
• Exact Mass: 590.12
• IUPAC Name: (2R)-N-[[2-[6-(1,1-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(C)(F)F)ccc1-c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1
• InChI: InChI=1S/C27H22F4N4O5S/c1-27(30,31)23-6-4-17(26(35-23)39-2)20-5-3-14-10-32-16(9-21(14)34-20)11-33-25(36)15-7-19(28)18-12-40-13-24(29)41(37,38)22(18)8-15/h3-10,24H,11-13H2,1-2H3,(H,33,36)/t24-/m1/s1
• InChIKey: CUGJBGSAHWKXGA-XMMPIXPASA-N
• XLogP: 4.48
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.56
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-(1,1-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-(1,1-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 170388630) is (2R)-N-[[2-[6-(1,1-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-(1,1-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-(1,1-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(C)(F)F)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-(1,1-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 CUGJBGSAHWKXGA-XMMPIXPASA-N. The full InChI is InChI=1S/C27H22F4N4O5S/c1-27(30,31)23-6-4-17(26(35-23)39-2)20-5-3-14-10-32-16(9-21(14)34-20)11-33-25(36)15-7-19(28)18-12-40-13-24(29)41(37,38)22(18)8-15/h3-10,24H,11-13H2,1-2H3,(H,33,36)/t24-/m1/s1.

What are the key properties of (2R)-N-[[2-[6-(1,1-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-(1,1-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 4.48, 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-(1,1-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 170388630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).