6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(3-methylbutanoyl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C28H26ClFN4O4 — CID 176864267

About 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(3-methylbutanoyl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(3-methylbutanoyl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176864267) has the molecular formula C28H26ClFN4O4 and a molecular weight of 536.99 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(3-methylbutanoyl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(3-methylbutanoyl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 176864267
• Molecular Formula: C28H26ClFN4O4
• Molecular Weight: 536.99 g/mol
• Exact Mass: 536.16
• IUPAC Name: 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(3-methylbutanoyl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: CC(C)CC(=O)c1ccc(-c2nc3c([C@@H](C)Nc4ccc(Cl)nc4C(=O)O)cc(F)cc3c(=O)n2C)cc1
• InChI: InChI=1S/C28H26ClFN4O4/c1-14(2)11-22(35)16-5-7-17(8-6-16)26-33-24-19(12-18(30)13-20(24)27(36)34(26)4)15(3)31-21-9-10-23(29)32-25(21)28(37)38/h5-10,12-15,31H,11H2,1-4H3,(H,37,38)/t15-/m1/s1
• InChIKey: VFJJBGCZSBJGPB-OAHLLOKOSA-N
• XLogP: 5.89
• TPSA: 114.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.99
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(3-methylbutanoyl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(3-methylbutanoyl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176864267) is 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(3-methylbutanoyl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(3-methylbutanoyl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(3-methylbutanoyl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is CC(C)CC(=O)c1ccc(-c2nc3c([C@@H](C)Nc4ccc(Cl)nc4C(=O)O)cc(F)cc3c(=O)n2C)cc1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(3-methylbutanoyl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is VFJJBGCZSBJGPB-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H26ClFN4O4/c1-14(2)11-22(35)16-5-7-17(8-6-16)26-33-24-19(12-18(30)13-20(24)27(36)34(26)4)15(3)31-21-9-10-23(29)32-25(21)28(37)38/h5-10,12-15,31H,11H2,1-4H3,(H,37,38)/t15-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(3-methylbutanoyl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(3-methylbutanoyl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 536.99 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(3-methylbutanoyl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176864267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).