6-chloro-1-ethyl-5-N-propyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide

C23H21ClF6N4O2 — CID 118287420

About 6-chloro-1-ethyl-5-N-propyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide

6-chloro-1-ethyl-5-N-propyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide (PubChem CID 118287420) has the molecular formula C23H21ClF6N4O2 and a molecular weight of 534.89 g/mol. Its IUPAC name is 6-chloro-1-ethyl-5-N-propyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 6-chloro-1-ethyl-5-N-propyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide
• PubChem CID: 118287420
• Molecular Formula: C23H21ClF6N4O2
• Molecular Weight: 534.89 g/mol
• Exact Mass: 534.13
• IUPAC Name: 6-chloro-1-ethyl-5-N-propyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide
• SMILES: CCCNC(=O)c1cc2cc(C(=O)NC(c3cccc(C(F)(F)F)c3)C(F)(F)F)n(CC)c2nc1Cl
• InChI: InChI=1S/C23H21ClF6N4O2/c1-3-8-31-20(35)15-10-13-11-16(34(4-2)19(13)33-18(15)24)21(36)32-17(23(28,29)30)12-6-5-7-14(9-12)22(25,26)27/h5-7,9-11,17H,3-4,8H2,1-2H3,(H,31,35)(H,32,36)
• InChIKey: HDTQAGWLEWHICT-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.89
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-ethyl-5-N-propyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide?

The IUPAC name of 6-chloro-1-ethyl-5-N-propyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide (CID 118287420) is 6-chloro-1-ethyl-5-N-propyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide.

What is the SMILES notation for 6-chloro-1-ethyl-5-N-propyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide?

The canonical SMILES for 6-chloro-1-ethyl-5-N-propyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide is CCCNC(=O)c1cc2cc(C(=O)NC(c3cccc(C(F)(F)F)c3)C(F)(F)F)n(CC)c2nc1Cl.

What is the InChIKey of 6-chloro-1-ethyl-5-N-propyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide?

The InChIKey is HDTQAGWLEWHICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF6N4O2/c1-3-8-31-20(35)15-10-13-11-16(34(4-2)19(13)33-18(15)24)21(36)32-17(23(28,29)30)12-6-5-7-14(9-12)22(25,26)27/h5-7,9-11,17H,3-4,8H2,1-2H3,(H,31,35)(H,32,36).

What are the key properties of 6-chloro-1-ethyl-5-N-propyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide?

6-chloro-1-ethyl-5-N-propyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide has a molecular weight of 534.89 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-ethyl-5-N-propyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide is sourced from PubChem (CID 118287420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).