6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine

C21H17F4N5 — CID 52936038

About 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine

6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine (PubChem CID 52936038) has the molecular formula C21H17F4N5 and a molecular weight of 415.39 g/mol. Its IUPAC name is 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
• PubChem CID: 52936038
• Molecular Formula: C21H17F4N5
• Molecular Weight: 415.39 g/mol
• Exact Mass: 415.14
• IUPAC Name: 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
• SMILES: Cc1cnc2[nH]cc(Cc3ccc(NCc4cnccc4C(F)(F)F)nc3F)c2c1
• InChI: InChI=1S/C21H17F4N5/c1-12-6-16-14(10-29-20(16)28-8-12)7-13-2-3-18(30-19(13)22)27-11-15-9-26-5-4-17(15)21(23,24)25/h2-6,8-10H,7,11H2,1H3,(H,27,30)(H,28,29)
• InChIKey: HLNUKOUNRKYWML-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.39
LogP ≤ 5	5.02
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-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?

The IUPAC name of 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine (CID 52936038) is 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine.

What is the SMILES notation for 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?

The canonical SMILES for 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine is Cc1cnc2[nH]cc(Cc3ccc(NCc4cnccc4C(F)(F)F)nc3F)c2c1.

What is the InChIKey of 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?

The InChIKey is HLNUKOUNRKYWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5/c1-12-6-16-14(10-29-20(16)28-8-12)7-13-2-3-18(30-19(13)22)27-11-15-9-26-5-4-17(15)21(23,24)25/h2-6,8-10H,7,11H2,1H3,(H,27,30)(H,28,29).

What are the key properties of 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?

6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine has a molecular weight of 415.39 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine is sourced from PubChem (CID 52936038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).