3-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutane-1-carboxylic acid

C25H29F2N3O5Si — CID 131735753

About 3-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutane-1-carboxylic acid

3-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 131735753) has the molecular formula C25H29F2N3O5Si and a molecular weight of 517.61 g/mol. Its IUPAC name is 3-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutane-1-carboxylic acid
• PubChem CID: 131735753
• Molecular Formula: C25H29F2N3O5Si
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.18
• IUPAC Name: 3-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutane-1-carboxylic acid
• SMILES: COc1ccc2c(n1)CCN(C(=O)C1CC(C(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
• InChI: InChI=1S/C25H29F2N3O5Si/c1-35-20-6-5-16-19(29-20)7-8-30(24(32)13-9-14(10-13)25(33)34)21(16)23(31)28-15-11-17(26)22(18(27)12-15)36(2,3)4/h5-6,11-14,21H,7-10H2,1-4H3,(H,28,31)(H,33,34)/t13?,14?,21-/m1/s1
• InChIKey: PFBDEZFZBWNCEV-OCJVHDGVSA-N
• XLogP: 3.09
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutane-1-carboxylic acid (CID 131735753) is 3-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutane-1-carboxylic acid is COc1ccc2c(n1)CCN(C(=O)C1CC(C(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1.

What is the InChIKey of 3-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutane-1-carboxylic acid?

The InChIKey is PFBDEZFZBWNCEV-OCJVHDGVSA-N. The full InChI is InChI=1S/C25H29F2N3O5Si/c1-35-20-6-5-16-19(29-20)7-8-30(24(32)13-9-14(10-13)25(33)34)21(16)23(31)28-15-11-17(26)22(18(27)12-15)36(2,3)4/h5-6,11-14,21H,7-10H2,1-4H3,(H,28,31)(H,33,34)/t13?,14?,21-/m1/s1.

What are the key properties of 3-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutane-1-carboxylic acid?

3-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 517.61 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5R)-5-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 131735753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).