(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid

C36H23F6N5O5S — CID 146566794

About (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146566794) has the molecular formula C36H23F6N5O5S and a molecular weight of 751.67 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
• PubChem CID: 146566794
• Molecular Formula: C36H23F6N5O5S
• Molecular Weight: 751.67 g/mol
• Exact Mass: 751.13
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
• SMILES: O=C(N[C@@H](Cc1ccc(-c2ccc(C(F)(F)F)cn2)c2ncccc12)C(=O)O)c1c(F)cc(NS(=O)(=O)c2ccc(-c3ccnc(F)c3)cc2)cc1F
• InChI: InChI=1S/C36H23F6N5O5S/c37-27-16-23(47-53(51,52)24-7-3-19(4-8-24)20-11-13-43-31(39)15-20)17-28(38)32(27)34(48)46-30(35(49)50)14-21-5-9-26(33-25(21)2-1-12-44-33)29-10-6-22(18-45-29)36(40,41)42/h1-13,15-18,30,47H,14H2,(H,46,48)(H,49,50)/t30-/m0/s1
• InChIKey: YMCXPPWKLAOAPP-PMERELPUSA-N
• XLogP: 7.02
• TPSA: 151.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.67
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?

The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid (CID 146566794) is (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ccc(C(F)(F)F)cn2)c2ncccc12)C(=O)O)c1c(F)cc(NS(=O)(=O)c2ccc(-c3ccnc(F)c3)cc2)cc1F.

What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?

The InChIKey is YMCXPPWKLAOAPP-PMERELPUSA-N. The full InChI is InChI=1S/C36H23F6N5O5S/c37-27-16-23(47-53(51,52)24-7-3-19(4-8-24)20-11-13-43-31(39)15-20)17-28(38)32(27)34(48)46-30(35(49)50)14-21-5-9-26(33-25(21)2-1-12-44-33)29-10-6-22(18-45-29)36(40,41)42/h1-13,15-18,30,47H,14H2,(H,46,48)(H,49,50)/t30-/m0/s1.

What are the key properties of (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?

(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 751.67 g/mol, XLogP of 7.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfonylamino]benzoyl]amino]-3-[8-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).