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

C20H29FIN7 — CID 119157842

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

4-(4-fluorophenyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 119157842) has the molecular formula C20H29FIN7 and a molecular weight of 513.40 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 119157842
• Molecular Formula: C20H29FIN7
• Molecular Weight: 513.40 g/mol
• Exact Mass: 513.15
• IUPAC Name: 4-(4-fluorophenyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCC1CCc2nnc(C)n2C1)N1CCN(c2ccc(F)cc2)CC1.I
• InChI: InChI=1S/C20H28FN7.HI/c1-15-24-25-19-8-3-16(14-28(15)19)13-23-20(22-2)27-11-9-26(10-12-27)18-6-4-17(21)5-7-18;/h4-7,16H,3,8-14H2,1-2H3,(H,22,23);1H
• InChIKey: WHUDXGVQAOKQNQ-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 61.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.40
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-fluorophenyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(4-fluorophenyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 119157842) is 4-(4-fluorophenyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for 4-(4-fluorophenyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCC1CCc2nnc(C)n2C1)N1CCN(c2ccc(F)cc2)CC1.I.

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

The InChIKey is WHUDXGVQAOKQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN7.HI/c1-15-24-25-19-8-3-16(14-28(15)19)13-23-20(22-2)27-11-9-26(10-12-27)18-6-4-17(21)5-7-18;/h4-7,16H,3,8-14H2,1-2H3,(H,22,23);1H.

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

4-(4-fluorophenyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 513.40 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119157842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).