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

C27H21F5N4O5S — CID 170389902

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

(2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170389902) has the molecular formula C27H21F5N4O5S and a molecular weight of 608.55 g/mol. Its IUPAC name is (2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

• Compound Name: (2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170389902
• Molecular Formula: C27H21F5N4O5S
• Molecular Weight: 608.55 g/mol
• Exact Mass: 608.12
• IUPAC Name: (2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: COc1nc(C(F)F)ccc1-c1ccc2cnc(CNC(=O)c3cc(C(F)F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1
• InChI: InChI=1S/C27H21F5N4O5S/c1-40-27-16(3-5-20(36-27)25(31)32)19-4-2-13-9-33-15(8-21(13)35-19)10-34-26(37)14-6-17(24(29)30)18-11-41-12-23(28)42(38,39)22(18)7-14/h2-9,23-25H,10-12H2,1H3,(H,34,37)/t23-/m1/s1
• InChIKey: UCXNYWHKNRGGBX-HSZRJFAPSA-N
• XLogP: 5.11
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.55
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170389902) is (2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

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

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

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

The InChIKey is UCXNYWHKNRGGBX-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H21F5N4O5S/c1-40-27-16(3-5-20(36-27)25(31)32)19-4-2-13-9-33-15(8-21(13)35-19)10-34-26(37)14-6-17(24(29)30)18-11-41-12-23(28)42(38,39)22(18)7-14/h2-9,23-25H,10-12H2,1H3,(H,34,37)/t23-/m1/s1.

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

(2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 608.55 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-(difluoromethyl)-N-[[2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170389902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).