4-[5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

C28H27ClFN5O — CID 50939468

About 4-[5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

4-[5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 50939468) has the molecular formula C28H27ClFN5O and a molecular weight of 504.01 g/mol. Its IUPAC name is 4-[5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

• Compound Name: 4-[5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
• PubChem CID: 50939468
• Molecular Formula: C28H27ClFN5O
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.19
• IUPAC Name: 4-[5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
• SMILES: Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2nc(Cl)c(N3CCOCC3)cc21
• InChI: InChI=1S/C28H27ClFN5O/c1-17-24(20-6-4-5-9-31-20)32-21-14-18(30)7-8-19(21)25(17)35-16-28(2,3)26-22(35)15-23(27(29)33-26)34-10-12-36-13-11-34/h4-9,14-15H,10-13,16H2,1-3H3
• InChIKey: HWRKXNOQBAVUSA-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 54.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
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 4-[5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

The IUPAC name of 4-[5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 50939468) is 4-[5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

What is the SMILES notation for 4-[5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

The canonical SMILES for 4-[5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2nc(Cl)c(N3CCOCC3)cc21.

What is the InChIKey of 4-[5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

The InChIKey is HWRKXNOQBAVUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O/c1-17-24(20-6-4-5-9-31-20)32-21-14-18(30)7-8-19(21)25(17)35-16-28(2,3)26-22(35)15-23(27(29)33-26)34-10-12-36-13-11-34/h4-9,14-15H,10-13,16H2,1-3H3.

What are the key properties of 4-[5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

4-[5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 504.01 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 50939468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).