3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide

C21H28BrF3N8 — CID 144554961

About 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide

3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide (PubChem CID 144554961) has the molecular formula C21H28BrF3N8 and a molecular weight of 529.41 g/mol. Its IUPAC name is 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide.

Molecular Properties

• Compound Name: 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide
• PubChem CID: 144554961
• Molecular Formula: C21H28BrF3N8
• Molecular Weight: 529.41 g/mol
• Exact Mass: 528.16
• IUPAC Name: 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide
• SMILES: C/N=C(\N)C(Br)=C(N)N1CCC(c2nc(-c3ccnc(C(F)(F)F)c3)cn2CCNC)CC1
• InChI: InChI=1S/C21H28BrF3N8/c1-28-7-10-33-12-15(14-3-6-30-16(11-14)21(23,24)25)31-20(33)13-4-8-32(9-5-13)19(27)17(22)18(26)29-2/h3,6,11-13,28H,4-5,7-10,27H2,1-2H3,(H2,26,29)
• InChIKey: BGJTWOJMFBCODH-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 110.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.41
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide?

The IUPAC name of 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide (CID 144554961) is 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide.

What is the SMILES notation for 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide?

The canonical SMILES for 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide is C/N=C(\N)C(Br)=C(N)N1CCC(c2nc(-c3ccnc(C(F)(F)F)c3)cn2CCNC)CC1.

What is the InChIKey of 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide?

The InChIKey is BGJTWOJMFBCODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrF3N8/c1-28-7-10-33-12-15(14-3-6-30-16(11-14)21(23,24)25)31-20(33)13-4-8-32(9-5-13)19(27)17(22)18(26)29-2/h3,6,11-13,28H,4-5,7-10,27H2,1-2H3,(H2,26,29).

What are the key properties of 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide?

3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide has a molecular weight of 529.41 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-bromo-N'-methyl-3-[4-[1-[2-(methylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]prop-2-enimidamide is sourced from PubChem (CID 144554961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).