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

C22H17ClF6N4O2 — CID 118287441

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

6-chloro-5-N-cyclopropyl-1-methyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide (PubChem CID 118287441) has the molecular formula C22H17ClF6N4O2 and a molecular weight of 518.85 g/mol. Its IUPAC name is 6-chloro-5-N-cyclopropyl-1-methyl-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-5-N-cyclopropyl-1-methyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide
• PubChem CID: 118287441
• Molecular Formula: C22H17ClF6N4O2
• Molecular Weight: 518.85 g/mol
• Exact Mass: 518.09
• IUPAC Name: 6-chloro-5-N-cyclopropyl-1-methyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide
• SMILES: Cn1c(C(=O)NC(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc2cc(C(=O)NC3CC3)c(Cl)nc21
• InChI: InChI=1S/C22H17ClF6N4O2/c1-33-15(9-11-8-14(17(23)32-18(11)33)19(34)30-13-5-6-13)20(35)31-16(22(27,28)29)10-3-2-4-12(7-10)21(24,25)26/h2-4,7-9,13,16H,5-6H2,1H3,(H,30,34)(H,31,35)
• InChIKey: IOZQDMNZNCSUJZ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.85
LogP ≤ 5	5.17
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-5-N-cyclopropyl-1-methyl-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-5-N-cyclopropyl-1-methyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide (CID 118287441) is 6-chloro-5-N-cyclopropyl-1-methyl-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-5-N-cyclopropyl-1-methyl-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-5-N-cyclopropyl-1-methyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide is Cn1c(C(=O)NC(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc2cc(C(=O)NC3CC3)c(Cl)nc21.

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

The InChIKey is IOZQDMNZNCSUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF6N4O2/c1-33-15(9-11-8-14(17(23)32-18(11)33)19(34)30-13-5-6-13)20(35)31-16(22(27,28)29)10-3-2-4-12(7-10)21(24,25)26/h2-4,7-9,13,16H,5-6H2,1H3,(H,30,34)(H,31,35).

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

6-chloro-5-N-cyclopropyl-1-methyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide has a molecular weight of 518.85 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-N-cyclopropyl-1-methyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide is sourced from PubChem (CID 118287441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).