N-[[2-[6-(2,2-difluorocyclopropyl)-5-(1,1,2,2,2-pentahydroxyethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide

C29H24F4N4O8S — CID 170582338

About N-[[2-[6-(2,2-difluorocyclopropyl)-5-(1,1,2,2,2-pentahydroxyethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide

N-[[2-[6-(2,2-difluorocyclopropyl)-5-(1,1,2,2,2-pentahydroxyethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide (PubChem CID 170582338) has the molecular formula C29H24F4N4O8S and a molecular weight of 664.59 g/mol. Its IUPAC name is N-[[2-[6-(2,2-difluorocyclopropyl)-5-(1,1,2,2,2-pentahydroxyethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[6-(2,2-difluorocyclopropyl)-5-(1,1,2,2,2-pentahydroxyethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide
• PubChem CID: 170582338
• Molecular Formula: C29H24F4N4O8S
• Molecular Weight: 664.59 g/mol
• Exact Mass: 664.13
• IUPAC Name: N-[[2-[6-(2,2-difluorocyclopropyl)-5-(1,1,2,2,2-pentahydroxyethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide
• SMILES: O=C(NCc1cc2nc(-c3ccc(OC(O)(O)C(O)(O)O)c(C4CC4(F)F)n3)ccc2cn1)c1cc(F)c2c(c1)SC(F)CCO2
• InChI: InChI=1S/C29H24F4N4O8S/c30-17-7-14(8-22-25(17)44-6-5-23(31)46-22)26(38)35-12-15-9-20-13(11-34-15)1-2-18(36-20)19-3-4-21(45-29(42,43)28(39,40)41)24(37-19)16-10-27(16,32)33/h1-4,7-9,11,16,23,39-43H,5-6,10,12H2,(H,35,38)
• InChIKey: XDHGTIATMNWQEK-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 187.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.59
LogP ≤ 5	2.70
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 N-[[2-[6-(2,2-difluorocyclopropyl)-5-(1,1,2,2,2-pentahydroxyethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide?

The IUPAC name of N-[[2-[6-(2,2-difluorocyclopropyl)-5-(1,1,2,2,2-pentahydroxyethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide (CID 170582338) is N-[[2-[6-(2,2-difluorocyclopropyl)-5-(1,1,2,2,2-pentahydroxyethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide.

What is the SMILES notation for N-[[2-[6-(2,2-difluorocyclopropyl)-5-(1,1,2,2,2-pentahydroxyethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide?

The canonical SMILES for N-[[2-[6-(2,2-difluorocyclopropyl)-5-(1,1,2,2,2-pentahydroxyethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide is O=C(NCc1cc2nc(-c3ccc(OC(O)(O)C(O)(O)O)c(C4CC4(F)F)n3)ccc2cn1)c1cc(F)c2c(c1)SC(F)CCO2.

What is the InChIKey of N-[[2-[6-(2,2-difluorocyclopropyl)-5-(1,1,2,2,2-pentahydroxyethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide?

The InChIKey is XDHGTIATMNWQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N4O8S/c30-17-7-14(8-22-25(17)44-6-5-23(31)46-22)26(38)35-12-15-9-20-13(11-34-15)1-2-18(36-20)19-3-4-21(45-29(42,43)28(39,40)41)24(37-19)16-10-27(16,32)33/h1-4,7-9,11,16,23,39-43H,5-6,10,12H2,(H,35,38).

What are the key properties of N-[[2-[6-(2,2-difluorocyclopropyl)-5-(1,1,2,2,2-pentahydroxyethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide?

N-[[2-[6-(2,2-difluorocyclopropyl)-5-(1,1,2,2,2-pentahydroxyethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide has a molecular weight of 664.59 g/mol, XLogP of 2.70, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[6-(2,2-difluorocyclopropyl)-5-(1,1,2,2,2-pentahydroxyethoxy)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170582338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).