methyl (2S)-3-(4-bromonaphthalen-1-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoate

C32H23BrF3N3O5S — CID 149399535

About methyl (2S)-3-(4-bromonaphthalen-1-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoate

methyl (2S)-3-(4-bromonaphthalen-1-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoate (PubChem CID 149399535) has the molecular formula C32H23BrF3N3O5S and a molecular weight of 698.52 g/mol. Its IUPAC name is methyl (2S)-3-(4-bromonaphthalen-1-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-(4-bromonaphthalen-1-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoate
• PubChem CID: 149399535
• Molecular Formula: C32H23BrF3N3O5S
• Molecular Weight: 698.52 g/mol
• Exact Mass: 697.05
• IUPAC Name: methyl (2S)-3-(4-bromonaphthalen-1-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(Br)c2ccccc12)NC(=O)c1c(F)cc(NS(=O)(=O)c2ccc(-c3ccnc(F)c3)cc2)cc1F
• InChI: InChI=1S/C32H23BrF3N3O5S/c1-44-32(41)28(14-20-8-11-25(33)24-5-3-2-4-23(20)24)38-31(40)30-26(34)16-21(17-27(30)35)39-45(42,43)22-9-6-18(7-10-22)19-12-13-37-29(36)15-19/h2-13,15-17,28,39H,14H2,1H3,(H,38,40)/t28-/m0/s1
• InChIKey: YPCQTGCBASXESQ-NDEPHWFRSA-N
• XLogP: 6.40
• TPSA: 114.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.52
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-bromonaphthalen-1-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-(4-bromonaphthalen-1-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoate (CID 149399535) is methyl (2S)-3-(4-bromonaphthalen-1-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-(4-bromonaphthalen-1-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-(4-bromonaphthalen-1-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(Br)c2ccccc12)NC(=O)c1c(F)cc(NS(=O)(=O)c2ccc(-c3ccnc(F)c3)cc2)cc1F.

What is the InChIKey of methyl (2S)-3-(4-bromonaphthalen-1-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoate?

The InChIKey is YPCQTGCBASXESQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H23BrF3N3O5S/c1-44-32(41)28(14-20-8-11-25(33)24-5-3-2-4-23(20)24)38-31(40)30-26(34)16-21(17-27(30)35)39-45(42,43)22-9-6-18(7-10-22)19-12-13-37-29(36)15-19/h2-13,15-17,28,39H,14H2,1H3,(H,38,40)/t28-/m0/s1.

What are the key properties of methyl (2S)-3-(4-bromonaphthalen-1-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoate?

methyl (2S)-3-(4-bromonaphthalen-1-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoate has a molecular weight of 698.52 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-(4-bromonaphthalen-1-yl)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]propanoate is sourced from PubChem (CID 149399535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).