(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoic acid

C26H18F5N3O4 — CID 170398978

About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoic acid

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoic acid (PubChem CID 170398978) has the molecular formula C26H18F5N3O4 and a molecular weight of 531.44 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoic acid
• PubChem CID: 170398978
• Molecular Formula: C26H18F5N3O4
• Molecular Weight: 531.44 g/mol
• Exact Mass: 531.12
• IUPAC Name: (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoic acid
• SMILES: Cn1ccc(C(F)(F)F)c(-c2ccnc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c1=O
• InChI: InChI=1S/C26H18F5N3O4/c1-34-11-9-16(26(29,30)31)20(24(34)36)14-8-10-32-22-13(4-2-5-15(14)22)12-19(25(37)38)33-23(35)21-17(27)6-3-7-18(21)28/h2-11,19H,12H2,1H3,(H,33,35)(H,37,38)/t19-/m0/s1
• InChIKey: PKPRZBQPHFHYGB-IBGZPJMESA-N
• XLogP: 4.32
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoic acid?

The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoic acid (CID 170398978) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoic acid is Cn1ccc(C(F)(F)F)c(-c2ccnc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c1=O.

What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoic acid?

The InChIKey is PKPRZBQPHFHYGB-IBGZPJMESA-N. The full InChI is InChI=1S/C26H18F5N3O4/c1-34-11-9-16(26(29,30)31)20(24(34)36)14-8-10-32-22-13(4-2-5-15(14)22)12-19(25(37)38)33-23(35)21-17(27)6-3-7-18(21)28/h2-11,19H,12H2,1H3,(H,33,35)(H,37,38)/t19-/m0/s1.

What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoic acid?

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoic acid has a molecular weight of 531.44 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoic acid is sourced from PubChem (CID 170398978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).