6-chloro-N-[[2-[6-(1,1-difluoroethyl)-2-(1,1,2,2,2-pentahydroxyethoxy)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide

C28H24ClF3N4O8S — CID 170582222

About 6-chloro-N-[[2-[6-(1,1-difluoroethyl)-2-(1,1,2,2,2-pentahydroxyethoxy)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide

6-chloro-N-[[2-[6-(1,1-difluoroethyl)-2-(1,1,2,2,2-pentahydroxyethoxy)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide (PubChem CID 170582222) has the molecular formula C28H24ClF3N4O8S and a molecular weight of 669.03 g/mol. Its IUPAC name is 6-chloro-N-[[2-[6-(1,1-difluoroethyl)-2-(1,1,2,2,2-pentahydroxyethoxy)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[[2-[6-(1,1-difluoroethyl)-2-(1,1,2,2,2-pentahydroxyethoxy)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide
• PubChem CID: 170582222
• Molecular Formula: C28H24ClF3N4O8S
• Molecular Weight: 669.03 g/mol
• Exact Mass: 668.10
• IUPAC Name: 6-chloro-N-[[2-[6-(1,1-difluoroethyl)-2-(1,1,2,2,2-pentahydroxyethoxy)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide
• SMILES: CC(F)(F)c1ccc(-c2ccc3cnc(CNC(=O)c4cc(Cl)c5c(c4)SC(F)COC5)cc3n2)c(OC(O)(O)C(O)(O)O)n1
• InChI: InChI=1S/C28H24ClF3N4O8S/c1-26(31,32)22-5-3-16(25(36-22)44-28(41,42)27(38,39)40)19-4-2-13-9-33-15(8-20(13)35-19)10-34-24(37)14-6-18(29)17-11-43-12-23(30)45-21(17)7-14/h2-9,23,38-42H,10-12H2,1H3,(H,34,37)
• InChIKey: GDOIDROTDLDBBZ-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 187.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.03
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[2-[6-(1,1-difluoroethyl)-2-(1,1,2,2,2-pentahydroxyethoxy)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide?

The IUPAC name of 6-chloro-N-[[2-[6-(1,1-difluoroethyl)-2-(1,1,2,2,2-pentahydroxyethoxy)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide (CID 170582222) is 6-chloro-N-[[2-[6-(1,1-difluoroethyl)-2-(1,1,2,2,2-pentahydroxyethoxy)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide.

What is the SMILES notation for 6-chloro-N-[[2-[6-(1,1-difluoroethyl)-2-(1,1,2,2,2-pentahydroxyethoxy)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide?

The canonical SMILES for 6-chloro-N-[[2-[6-(1,1-difluoroethyl)-2-(1,1,2,2,2-pentahydroxyethoxy)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide is CC(F)(F)c1ccc(-c2ccc3cnc(CNC(=O)c4cc(Cl)c5c(c4)SC(F)COC5)cc3n2)c(OC(O)(O)C(O)(O)O)n1.

What is the InChIKey of 6-chloro-N-[[2-[6-(1,1-difluoroethyl)-2-(1,1,2,2,2-pentahydroxyethoxy)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide?

The InChIKey is GDOIDROTDLDBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N4O8S/c1-26(31,32)22-5-3-16(25(36-22)44-28(41,42)27(38,39)40)19-4-2-13-9-33-15(8-20(13)35-19)10-34-24(37)14-6-18(29)17-11-43-12-23(30)45-21(17)7-14/h2-9,23,38-42H,10-12H2,1H3,(H,34,37).

What are the key properties of 6-chloro-N-[[2-[6-(1,1-difluoroethyl)-2-(1,1,2,2,2-pentahydroxyethoxy)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide?

6-chloro-N-[[2-[6-(1,1-difluoroethyl)-2-(1,1,2,2,2-pentahydroxyethoxy)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide has a molecular weight of 669.03 g/mol, XLogP of 2.95, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[[2-[6-(1,1-difluoroethyl)-2-(1,1,2,2,2-pentahydroxyethoxy)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170582222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).