4-(2,5-difluorophenyl)-N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide

C21H30F2IN7O — CID 109451578

About 4-(2,5-difluorophenyl)-N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide

4-(2,5-difluorophenyl)-N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109451578) has the molecular formula C21H30F2IN7O and a molecular weight of 561.42 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(2,5-difluorophenyl)-N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109451578
• Molecular Formula: C21H30F2IN7O
• Molecular Weight: 561.42 g/mol
• Exact Mass: 561.15
• IUPAC Name: 4-(2,5-difluorophenyl)-N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCCCn1nc2n(c1=O)CCCC2)N1CCN(c2cc(F)ccc2F)CC1.I
• InChI: InChI=1S/C21H29F2N7O.HI/c1-24-20(25-8-4-10-30-21(31)29-9-3-2-5-19(29)26-30)28-13-11-27(12-14-28)18-15-16(22)6-7-17(18)23;/h6-7,15H,2-5,8-14H2,1H3,(H,24,25);1H
• InChIKey: USFJOYFFFVOTES-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 70.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.42
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide (CID 109451578) is 4-(2,5-difluorophenyl)-N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(2,5-difluorophenyl)-N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(2,5-difluorophenyl)-N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCCCn1nc2n(c1=O)CCCC2)N1CCN(c2cc(F)ccc2F)CC1.I.

What is the InChIKey of 4-(2,5-difluorophenyl)-N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is USFJOYFFFVOTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N7O.HI/c1-24-20(25-8-4-10-30-21(31)29-9-3-2-5-19(29)26-30)28-13-11-27(12-14-28)18-15-16(22)6-7-17(18)23;/h6-7,15H,2-5,8-14H2,1H3,(H,24,25);1H.

What are the key properties of 4-(2,5-difluorophenyl)-N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide?

4-(2,5-difluorophenyl)-N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 561.42 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-difluorophenyl)-N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109451578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).