6-chloro-3-[[(1S)-1-[2-(4,4-difluorocyclohexen-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C23H20ClF3N4O3 — CID 176864828

About 6-chloro-3-[[(1S)-1-[2-(4,4-difluorocyclohexen-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1S)-1-[2-(4,4-difluorocyclohexen-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176864828) has the molecular formula C23H20ClF3N4O3 and a molecular weight of 492.89 g/mol. Its IUPAC name is 6-chloro-3-[[(1S)-1-[2-(4,4-difluorocyclohexen-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1S)-1-[2-(4,4-difluorocyclohexen-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 176864828
• Molecular Formula: C23H20ClF3N4O3
• Molecular Weight: 492.89 g/mol
• Exact Mass: 492.12
• IUPAC Name: 6-chloro-3-[[(1S)-1-[2-(4,4-difluorocyclohexen-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: C[C@H](Nc1ccc(Cl)nc1C(=O)O)c1cc(F)cc2c(=O)n(C)c(C3=CCC(F)(F)CC3)nc12
• InChI: InChI=1S/C23H20ClF3N4O3/c1-11(28-16-3-4-17(24)29-19(16)22(33)34)14-9-13(25)10-15-18(14)30-20(31(2)21(15)32)12-5-7-23(26,27)8-6-12/h3-5,9-11,28H,6-8H2,1-2H3,(H,33,34)/t11-/m0/s1
• InChIKey: QKIFNSKHWVELKL-NSHDSACASA-N
• XLogP: 5.19
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.89
LogP ≤ 5	5.19
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-[[(1S)-1-[2-(4,4-difluorocyclohexen-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1S)-1-[2-(4,4-difluorocyclohexen-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176864828) is 6-chloro-3-[[(1S)-1-[2-(4,4-difluorocyclohexen-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

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

The canonical SMILES for 6-chloro-3-[[(1S)-1-[2-(4,4-difluorocyclohexen-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is C[C@H](Nc1ccc(Cl)nc1C(=O)O)c1cc(F)cc2c(=O)n(C)c(C3=CCC(F)(F)CC3)nc12.

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

The InChIKey is QKIFNSKHWVELKL-NSHDSACASA-N. The full InChI is InChI=1S/C23H20ClF3N4O3/c1-11(28-16-3-4-17(24)29-19(16)22(33)34)14-9-13(25)10-15-18(14)30-20(31(2)21(15)32)12-5-7-23(26,27)8-6-12/h3-5,9-11,28H,6-8H2,1-2H3,(H,33,34)/t11-/m0/s1.

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

6-chloro-3-[[(1S)-1-[2-(4,4-difluorocyclohexen-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 492.89 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1S)-1-[2-(4,4-difluorocyclohexen-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176864828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).