2-[4-[2-(3,3-dimethylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide

C28H25F3N4O2 — CID 130423410

About 2-[4-[2-(3,3-dimethylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide

2-[4-[2-(3,3-dimethylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 130423410) has the molecular formula C28H25F3N4O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-[4-[2-(3,3-dimethylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-(3,3-dimethylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
• PubChem CID: 130423410
• Molecular Formula: C28H25F3N4O2
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.19
• IUPAC Name: 2-[4-[2-(3,3-dimethylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
• SMILES: COc1ncc(NC(=O)Cc2ccc(-c3cnc4[nH]c(C#CC(C)(C)C)cc4c3)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C28H25F3N4O2/c1-27(2,3)10-9-21-13-19-12-20(15-32-25(19)35-21)18-7-5-17(6-8-18)11-24(36)34-22-14-23(28(29,30)31)26(37-4)33-16-22/h5-8,12-16H,11H2,1-4H3,(H,32,35)(H,34,36)
• InChIKey: DPXCTKMMUUHNNM-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,3-dimethylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?

The IUPAC name of 2-[4-[2-(3,3-dimethylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide (CID 130423410) is 2-[4-[2-(3,3-dimethylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide.

What is the SMILES notation for 2-[4-[2-(3,3-dimethylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?

The canonical SMILES for 2-[4-[2-(3,3-dimethylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide is COc1ncc(NC(=O)Cc2ccc(-c3cnc4[nH]c(C#CC(C)(C)C)cc4c3)cc2)cc1C(F)(F)F.

What is the InChIKey of 2-[4-[2-(3,3-dimethylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?

The InChIKey is DPXCTKMMUUHNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2/c1-27(2,3)10-9-21-13-19-12-20(15-32-25(19)35-21)18-7-5-17(6-8-18)11-24(36)34-22-14-23(28(29,30)31)26(37-4)33-16-22/h5-8,12-16H,11H2,1-4H3,(H,32,35)(H,34,36).

What are the key properties of 2-[4-[2-(3,3-dimethylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?

2-[4-[2-(3,3-dimethylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 506.53 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3,3-dimethylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 130423410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).