(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2,2,2-trifluoroethylcarbamoyl)benzoyl]amino]propanoic acid

C29H18ClF5N4O4 — CID 146567093

About (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2,2,2-trifluoroethylcarbamoyl)benzoyl]amino]propanoic acid

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2,2,2-trifluoroethylcarbamoyl)benzoyl]amino]propanoic acid (PubChem CID 146567093) has the molecular formula C29H18ClF5N4O4 and a molecular weight of 616.93 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2,2,2-trifluoroethylcarbamoyl)benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2,2,2-trifluoroethylcarbamoyl)benzoyl]amino]propanoic acid
• PubChem CID: 146567093
• Molecular Formula: C29H18ClF5N4O4
• Molecular Weight: 616.93 g/mol
• Exact Mass: 616.09
• IUPAC Name: (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2,2,2-trifluoroethylcarbamoyl)benzoyl]amino]propanoic acid
• SMILES: N#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(=O)NCC(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
• InChI: InChI=1S/C29H18ClF5N4O4/c30-20-8-14(12-36)3-5-18(20)19-6-4-15(17-2-1-7-37-25(17)19)11-23(28(42)43)39-27(41)24-21(31)9-16(10-22(24)32)26(40)38-13-29(33,34)35/h1-10,23H,11,13H2,(H,38,40)(H,39,41)(H,42,43)/t23-/m0/s1
• InChIKey: QFPOFSDLAQTWJB-QHCPKHFHSA-N
• XLogP: 5.42
• TPSA: 132.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.93
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2,2,2-trifluoroethylcarbamoyl)benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2,2,2-trifluoroethylcarbamoyl)benzoyl]amino]propanoic acid (CID 146567093) is (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2,2,2-trifluoroethylcarbamoyl)benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2,2,2-trifluoroethylcarbamoyl)benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2,2,2-trifluoroethylcarbamoyl)benzoyl]amino]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(=O)NCC(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(Cl)c1.

What is the InChIKey of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2,2,2-trifluoroethylcarbamoyl)benzoyl]amino]propanoic acid?

The InChIKey is QFPOFSDLAQTWJB-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H18ClF5N4O4/c30-20-8-14(12-36)3-5-18(20)19-6-4-15(17-2-1-7-37-25(17)19)11-23(28(42)43)39-27(41)24-21(31)9-16(10-22(24)32)26(40)38-13-29(33,34)35/h1-10,23H,11,13H2,(H,38,40)(H,39,41)(H,42,43)/t23-/m0/s1.

What are the key properties of (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2,2,2-trifluoroethylcarbamoyl)benzoyl]amino]propanoic acid?

(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2,2,2-trifluoroethylcarbamoyl)benzoyl]amino]propanoic acid has a molecular weight of 616.93 g/mol, XLogP of 5.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(2,2,2-trifluoroethylcarbamoyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 146567093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).