(1R,5R)-6-[4-amino-5-fluoro-6-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyridine-3-carbothioyl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid

C35H43FN4O4SSi — CID 174191453

About (1R,5R)-6-[4-amino-5-fluoro-6-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyridine-3-carbothioyl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid

(1R,5R)-6-[4-amino-5-fluoro-6-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyridine-3-carbothioyl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 174191453) has the molecular formula C35H43FN4O4SSi and a molecular weight of 662.90 g/mol. Its IUPAC name is (1R,5R)-6-[4-amino-5-fluoro-6-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyridine-3-carbothioyl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5R)-6-[4-amino-5-fluoro-6-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyridine-3-carbothioyl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 174191453
• Molecular Formula: C35H43FN4O4SSi
• Molecular Weight: 662.90 g/mol
• Exact Mass: 662.28
• IUPAC Name: (1R,5R)-6-[4-amino-5-fluoro-6-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyridine-3-carbothioyl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: COCOc1cc(-c2ncc(C(=S)N3C[C@@H]4[C@H]3CCN4C(=O)O)c(N)c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1
• InChI: InChI=1S/C35H43FN4O4SSi/c1-20(2)46(21(3)4,22(5)6)14-12-23-9-8-10-24-15-25(44-19-43-7)16-26(30(23)24)33-31(36)32(37)27(17-38-33)34(45)40-18-29-28(40)11-13-39(29)35(41)42/h8-10,15-17,20-22,28-29H,11,13,18-19H2,1-7H3,(H2,37,38)(H,41,42)/t28-,29-/m1/s1
• InChIKey: BBQGTRTUKGUYKQ-FQLXRVMXSA-N
• XLogP: 7.29
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.90
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-6-[4-amino-5-fluoro-6-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyridine-3-carbothioyl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (1R,5R)-6-[4-amino-5-fluoro-6-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyridine-3-carbothioyl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid (CID 174191453) is (1R,5R)-6-[4-amino-5-fluoro-6-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyridine-3-carbothioyl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (1R,5R)-6-[4-amino-5-fluoro-6-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyridine-3-carbothioyl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (1R,5R)-6-[4-amino-5-fluoro-6-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyridine-3-carbothioyl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid is COCOc1cc(-c2ncc(C(=S)N3C[C@@H]4[C@H]3CCN4C(=O)O)c(N)c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1.

What is the InChIKey of (1R,5R)-6-[4-amino-5-fluoro-6-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyridine-3-carbothioyl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is BBQGTRTUKGUYKQ-FQLXRVMXSA-N. The full InChI is InChI=1S/C35H43FN4O4SSi/c1-20(2)46(21(3)4,22(5)6)14-12-23-9-8-10-24-15-25(44-19-43-7)16-26(30(23)24)33-31(36)32(37)27(17-38-33)34(45)40-18-29-28(40)11-13-39(29)35(41)42/h8-10,15-17,20-22,28-29H,11,13,18-19H2,1-7H3,(H2,37,38)(H,41,42)/t28-,29-/m1/s1.

What are the key properties of (1R,5R)-6-[4-amino-5-fluoro-6-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyridine-3-carbothioyl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid?

(1R,5R)-6-[4-amino-5-fluoro-6-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyridine-3-carbothioyl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 662.90 g/mol, XLogP of 7.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R)-6-[4-amino-5-fluoro-6-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyridine-3-carbothioyl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 174191453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).