(2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

C36H31F4N3O4 — CID 177291903

About (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

(2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 177291903) has the molecular formula C36H31F4N3O4 and a molecular weight of 645.65 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
• PubChem CID: 177291903
• Molecular Formula: C36H31F4N3O4
• Molecular Weight: 645.65 g/mol
• Exact Mass: 645.23
• IUPAC Name: (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
• SMILES: Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cccc4CN4CCCC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
• InChI: InChI=1S/C36H31F4N3O4/c1-42-29-16-3-2-11-26(29)32(36(38,39)40)31(34(42)45)25-14-8-12-23-21(9-6-13-24(23)25)19-28(35(46)47)41-33(44)30-22(10-7-15-27(30)37)20-43-17-4-5-18-43/h2-3,6-16,28H,4-5,17-20H2,1H3,(H,41,44)(H,46,47)/t28-/m0/s1
• InChIKey: KHJZXWCOHVGRPO-NDEPHWFRSA-N
• XLogP: 6.54
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.65
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?

The IUPAC name of (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 177291903) is (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cccc4CN4CCCC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21.

What is the InChIKey of (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?

The InChIKey is KHJZXWCOHVGRPO-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H31F4N3O4/c1-42-29-16-3-2-11-26(29)32(36(38,39)40)31(34(42)45)25-14-8-12-23-21(9-6-13-24(23)25)19-28(35(46)47)41-33(44)30-22(10-7-15-27(30)37)20-43-17-4-5-18-43/h2-3,6-16,28H,4-5,17-20H2,1H3,(H,41,44)(H,46,47)/t28-/m0/s1.

What are the key properties of (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?

(2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 645.65 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177291903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).