3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid

C31H26ClF5N4O5 — CID 146567232

About 3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid

3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 146567232) has the molecular formula C31H26ClF5N4O5 and a molecular weight of 665.02 g/mol. Its IUPAC name is 3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
• PubChem CID: 146567232
• Molecular Formula: C31H26ClF5N4O5
• Molecular Weight: 665.02 g/mol
• Exact Mass: 664.15
• IUPAC Name: 3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
• SMILES: Cc1cc(Cl)c(-c2ccc(CC(NC(=O)c3c(F)cc(N4CCOCC4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C
• InChI: InChI=1S/C31H26ClF5N4O5/c1-15-10-20(32)25(29(43)40(15)2)19-6-5-16(18-4-3-7-38-27(18)19)11-23(30(44)45)39-28(42)26-21(33)12-17(13-22(26)34)41-8-9-46-14-24(41)31(35,36)37/h3-7,10,12-13,23-24H,8-9,11,14H2,1-2H3,(H,39,42)(H,44,45)
• InChIKey: RFGSQYMHJMVWEG-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.02
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 146567232) is 3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is Cc1cc(Cl)c(-c2ccc(CC(NC(=O)c3c(F)cc(N4CCOCC4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C.

What is the InChIKey of 3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?

The InChIKey is RFGSQYMHJMVWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF5N4O5/c1-15-10-20(32)25(29(43)40(15)2)19-6-5-16(18-4-3-7-38-27(18)19)11-23(30(44)45)39-28(42)26-21(33)12-17(13-22(26)34)41-8-9-46-14-24(41)31(35,36)37/h3-7,10,12-13,23-24H,8-9,11,14H2,1-2H3,(H,39,42)(H,44,45).

What are the key properties of 3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?

3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 665.02 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146567232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).