(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]propanoic acid

C33H25F3N4O4 — CID 170587820

About (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]propanoic acid

(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]propanoic acid (PubChem CID 170587820) has the molecular formula C33H25F3N4O4 and a molecular weight of 598.58 g/mol. Its IUPAC name is (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]propanoic acid
• PubChem CID: 170587820
• Molecular Formula: C33H25F3N4O4
• Molecular Weight: 598.58 g/mol
• Exact Mass: 598.18
• IUPAC Name: (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]propanoic acid
• SMILES: Cc1c(C(=O)N[C@@H](Cc2cccc3c(-c4c(C(F)(F)F)c5ccccc5n(C)c4=O)cccc23)C(=O)O)nn2ccccc12
• InChI: InChI=1S/C33H25F3N4O4/c1-18-25-14-5-6-16-40(25)38-29(18)30(41)37-24(32(43)44)17-19-9-7-12-21-20(19)11-8-13-22(21)27-28(33(34,35)36)23-10-3-4-15-26(23)39(2)31(27)42/h3-16,24H,17H2,1-2H3,(H,37,41)(H,43,44)/t24-/m0/s1
• InChIKey: XSQYSDLMIVQZAF-DEOSSOPVSA-N
• XLogP: 5.76
• TPSA: 105.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]propanoic acid?

The IUPAC name of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]propanoic acid (CID 170587820) is (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]propanoic acid.

What is the SMILES notation for (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]propanoic acid?

The canonical SMILES for (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]propanoic acid is Cc1c(C(=O)N[C@@H](Cc2cccc3c(-c4c(C(F)(F)F)c5ccccc5n(C)c4=O)cccc23)C(=O)O)nn2ccccc12.

What is the InChIKey of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]propanoic acid?

The InChIKey is XSQYSDLMIVQZAF-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H25F3N4O4/c1-18-25-14-5-6-16-40(25)38-29(18)30(41)37-24(32(43)44)17-19-9-7-12-21-20(19)11-8-13-22(21)27-28(33(34,35)36)23-10-3-4-15-26(23)39(2)31(27)42/h3-16,24H,17H2,1-2H3,(H,37,41)(H,43,44)/t24-/m0/s1.

What are the key properties of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]propanoic acid?

(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]propanoic acid has a molecular weight of 598.58 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 170587820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).