2-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,2-dimethylpropanamide

C23H22Cl2FN5O — CID 67365493

About 2-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,2-dimethylpropanamide

2-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,2-dimethylpropanamide (PubChem CID 67365493) has the molecular formula C23H22Cl2FN5O and a molecular weight of 474.37 g/mol. Its IUPAC name is 2-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,2-dimethylpropanamide
• PubChem CID: 67365493
• Molecular Formula: C23H22Cl2FN5O
• Molecular Weight: 474.37 g/mol
• Exact Mass: 473.12
• IUPAC Name: 2-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,2-dimethylpropanamide
• SMILES: CNC(=O)C(C)(C)n1cc(-c2cnc3[nH]cc(C(C)c4c(Cl)ccc(F)c4Cl)c3c2)cn1
• InChI: InChI=1S/C23H22Cl2FN5O/c1-12(19-17(24)5-6-18(26)20(19)25)16-10-29-21-15(16)7-13(8-28-21)14-9-30-31(11-14)23(2,3)22(32)27-4/h5-12H,1-4H3,(H,27,32)(H,28,29)
• InChIKey: LQHLXDUMCYSBMC-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.37
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,2-dimethylpropanamide (CID 67365493) is 2-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,2-dimethylpropanamide is CNC(=O)C(C)(C)n1cc(-c2cnc3[nH]cc(C(C)c4c(Cl)ccc(F)c4Cl)c3c2)cn1.

What is the InChIKey of 2-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,2-dimethylpropanamide?

The InChIKey is LQHLXDUMCYSBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN5O/c1-12(19-17(24)5-6-18(26)20(19)25)16-10-29-21-15(16)7-13(8-28-21)14-9-30-31(11-14)23(2,3)22(32)27-4/h5-12H,1-4H3,(H,27,32)(H,28,29).

What are the key properties of 2-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,2-dimethylpropanamide?

2-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,2-dimethylpropanamide has a molecular weight of 474.37 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 67365493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).