3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C23H19F4N5O — CID 58259398

About 3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 58259398) has the molecular formula C23H19F4N5O and a molecular weight of 457.43 g/mol. Its IUPAC name is 3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 58259398
• Molecular Formula: C23H19F4N5O
• Molecular Weight: 457.43 g/mol
• Exact Mass: 457.15
• IUPAC Name: 3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: CNC(=O)c1cnc2[nH]cc(Cc3ccc(CCc4ccc(C(F)(F)F)nc4)nc3F)c2c1
• InChI: InChI=1S/C23H19F4N5O/c1-28-22(33)16-9-18-15(11-30-21(18)31-12-16)8-14-4-6-17(32-20(14)24)5-2-13-3-7-19(29-10-13)23(25,26)27/h3-4,6-7,9-12H,2,5,8H2,1H3,(H,28,33)(H,30,31)
• InChIKey: DVQJYRLPSLVOFX-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.43
LogP ≤ 5	4.25
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 3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The IUPAC name of 3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 58259398) is 3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for 3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for 3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CNC(=O)c1cnc2[nH]cc(Cc3ccc(CCc4ccc(C(F)(F)F)nc4)nc3F)c2c1.

What is the InChIKey of 3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The InChIKey is DVQJYRLPSLVOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N5O/c1-28-22(33)16-9-18-15(11-30-21(18)31-12-16)8-14-4-6-17(32-20(14)24)5-2-13-3-7-19(29-10-13)23(25,26)27/h3-4,6-7,9-12H,2,5,8H2,1H3,(H,28,33)(H,30,31).

What are the key properties of 3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 457.43 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 58259398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).