[(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

C25H21F3N6O3S — CID 158477642

About [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

[(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (PubChem CID 158477642) has the molecular formula C25H21F3N6O3S and a molecular weight of 542.54 g/mol. Its IUPAC name is [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.

Molecular Properties

• Compound Name: [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
• PubChem CID: 158477642
• Molecular Formula: C25H21F3N6O3S
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.13
• IUPAC Name: [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
• SMILES: C[C@]1(c2cc(Cc3nccc4cc(OCc5ncco5)cnc34)cnc2F)N=C(N)S[C@]2(CO)[C@H]1C2(F)F
• InChI: InChI=1S/C25H21F3N6O3S/c1-23(21-24(12-35,25(21,27)28)38-22(29)34-23)16-6-13(9-33-20(16)26)7-17-19-14(2-3-30-17)8-15(10-32-19)37-11-18-31-4-5-36-18/h2-6,8-10,21,35H,7,11-12H2,1H3,(H2,29,34)/t21-,23+,24+/m0/s1
• InChIKey: HHCZPJUOSYSABN-QPTUXGOLSA-N
• XLogP: 3.59
• TPSA: 132.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?

The IUPAC name of [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (CID 158477642) is [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.

What is the SMILES notation for [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?

The canonical SMILES for [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is C[C@]1(c2cc(Cc3nccc4cc(OCc5ncco5)cnc34)cnc2F)N=C(N)S[C@]2(CO)[C@H]1C2(F)F.

What is the InChIKey of [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?

The InChIKey is HHCZPJUOSYSABN-QPTUXGOLSA-N. The full InChI is InChI=1S/C25H21F3N6O3S/c1-23(21-24(12-35,25(21,27)28)38-22(29)34-23)16-6-13(9-33-20(16)26)7-17-19-14(2-3-30-17)8-15(10-32-19)37-11-18-31-4-5-36-18/h2-6,8-10,21,35H,7,11-12H2,1H3,(H2,29,34)/t21-,23+,24+/m0/s1.

What are the key properties of [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?

[(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol has a molecular weight of 542.54 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is sourced from PubChem (CID 158477642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).