6-chloro-3-[[(1R)-1-[2-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C24H24ClFN4O3 — CID 176864254

About 6-chloro-3-[[(1R)-1-[2-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176864254) has the molecular formula C24H24ClFN4O3 and a molecular weight of 470.93 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 176864254
• Molecular Formula: C24H24ClFN4O3
• Molecular Weight: 470.93 g/mol
• Exact Mass: 470.15
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C34CC(CF)(C3)C4)n(C)c(=O)c2c1
• InChI: InChI=1S/C24H24ClFN4O3/c1-12-6-14(13(2)27-16-4-5-17(25)28-19(16)21(32)33)18-15(7-12)20(31)30(3)22(29-18)24-8-23(9-24,10-24)11-26/h4-7,13,27H,8-11H2,1-3H3,(H,32,33)/t13-,23?,24?/m1/s1
• InChIKey: AYBQMYHCYRVPIJ-WGVBPGGZSA-N
• XLogP: 4.55
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.93
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176864254) is 6-chloro-3-[[(1R)-1-[2-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C34CC(CF)(C3)C4)n(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is AYBQMYHCYRVPIJ-WGVBPGGZSA-N. The full InChI is InChI=1S/C24H24ClFN4O3/c1-12-6-14(13(2)27-16-4-5-17(25)28-19(16)21(32)33)18-15(7-12)20(31)30(3)22(29-18)24-8-23(9-24,10-24)11-26/h4-7,13,27H,8-11H2,1-3H3,(H,32,33)/t13-,23?,24?/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 470.93 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176864254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).