1-[3-bromo-5-(methylideneamino)-4-pyridinyl]-1-piperazin-1-yl-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]methanimine

C20H19BrF3N7 — CID 155259438

About 1-[3-bromo-5-(methylideneamino)-4-pyridinyl]-1-piperazin-1-yl-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]methanimine

1-[3-bromo-5-(methylideneamino)-4-pyridinyl]-1-piperazin-1-yl-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]methanimine (PubChem CID 155259438) has the molecular formula C20H19BrF3N7 and a molecular weight of 494.32 g/mol. Its IUPAC name is 1-[3-bromo-5-(methylideneamino)-4-pyridinyl]-1-piperazin-1-yl-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]methanimine.

Molecular Properties

• Compound Name: 1-[3-bromo-5-(methylideneamino)-4-pyridinyl]-1-piperazin-1-yl-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]methanimine
• PubChem CID: 155259438
• Molecular Formula: C20H19BrF3N7
• Molecular Weight: 494.32 g/mol
• Exact Mass: 493.08
• IUPAC Name: 1-[3-bromo-5-(methylideneamino)-4-pyridinyl]-1-piperazin-1-yl-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]methanimine
• SMILES: C=Nc1cncc(Br)c1/C(=N/Cc1ccnc2[nH]c(C(F)(F)F)cc12)N1CCNCC1
• InChI: InChI=1S/C20H19BrF3N7/c1-25-15-11-27-10-14(21)17(15)19(31-6-4-26-5-7-31)29-9-12-2-3-28-18-13(12)8-16(30-18)20(22,23)24/h2-3,8,10-11,26H,1,4-7,9H2,(H,28,30)/b29-19-
• InChIKey: CGPBCPQWZSCFOB-CEUNXORHSA-N
• XLogP: 3.92
• TPSA: 81.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.32
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(methylideneamino)-4-pyridinyl]-1-piperazin-1-yl-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]methanimine?

The IUPAC name of 1-[3-bromo-5-(methylideneamino)-4-pyridinyl]-1-piperazin-1-yl-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]methanimine (CID 155259438) is 1-[3-bromo-5-(methylideneamino)-4-pyridinyl]-1-piperazin-1-yl-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]methanimine.

What is the SMILES notation for 1-[3-bromo-5-(methylideneamino)-4-pyridinyl]-1-piperazin-1-yl-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]methanimine?

The canonical SMILES for 1-[3-bromo-5-(methylideneamino)-4-pyridinyl]-1-piperazin-1-yl-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]methanimine is C=Nc1cncc(Br)c1/C(=N/Cc1ccnc2[nH]c(C(F)(F)F)cc12)N1CCNCC1.

What is the InChIKey of 1-[3-bromo-5-(methylideneamino)-4-pyridinyl]-1-piperazin-1-yl-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]methanimine?

The InChIKey is CGPBCPQWZSCFOB-CEUNXORHSA-N. The full InChI is InChI=1S/C20H19BrF3N7/c1-25-15-11-27-10-14(21)17(15)19(31-6-4-26-5-7-31)29-9-12-2-3-28-18-13(12)8-16(30-18)20(22,23)24/h2-3,8,10-11,26H,1,4-7,9H2,(H,28,30)/b29-19-.

What are the key properties of 1-[3-bromo-5-(methylideneamino)-4-pyridinyl]-1-piperazin-1-yl-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]methanimine?

1-[3-bromo-5-(methylideneamino)-4-pyridinyl]-1-piperazin-1-yl-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]methanimine has a molecular weight of 494.32 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-bromo-5-(methylideneamino)-4-pyridinyl]-1-piperazin-1-yl-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]methanimine is sourced from PubChem (CID 155259438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).