5-[4-(2-fluorophenyl)imino-3-hydrazinylidenebutan-2-yl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide

C21H19F4N9 — CID 162608260

About 5-[4-(2-fluorophenyl)imino-3-hydrazinylidenebutan-2-yl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide

5-[4-(2-fluorophenyl)imino-3-hydrazinylidenebutan-2-yl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide (PubChem CID 162608260) has the molecular formula C21H19F4N9 and a molecular weight of 473.44 g/mol. Its IUPAC name is 5-[4-(2-fluorophenyl)imino-3-hydrazinylidenebutan-2-yl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide.

Molecular Properties

• Compound Name: 5-[4-(2-fluorophenyl)imino-3-hydrazinylidenebutan-2-yl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide
• PubChem CID: 162608260
• Molecular Formula: C21H19F4N9
• Molecular Weight: 473.44 g/mol
• Exact Mass: 473.17
• IUPAC Name: 5-[4-(2-fluorophenyl)imino-3-hydrazinylidenebutan-2-yl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide
• SMILES: [H]/N=C/N=C(\N)c1[nH]c(C(C)C(/C=N/c2ccccc2F)=NN)cc1-c1cnc(C(F)(F)F)nc1
• InChI: InChI=1S/C21H19F4N9/c1-11(17(34-28)9-29-15-5-3-2-4-14(15)22)16-6-13(18(33-16)19(27)32-10-26)12-7-30-20(31-8-12)21(23,24)25/h2-11,33H,28H2,1H3,(H3,26,27,32)/b29-9+,34-17?
• InChIKey: PBRMGYYDRLJUFS-CLPYHPDDSA-N
• XLogP: 3.76
• TPSA: 154.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.44
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluorophenyl)imino-3-hydrazinylidenebutan-2-yl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide?

The IUPAC name of 5-[4-(2-fluorophenyl)imino-3-hydrazinylidenebutan-2-yl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide (CID 162608260) is 5-[4-(2-fluorophenyl)imino-3-hydrazinylidenebutan-2-yl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide.

What is the SMILES notation for 5-[4-(2-fluorophenyl)imino-3-hydrazinylidenebutan-2-yl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide?

The canonical SMILES for 5-[4-(2-fluorophenyl)imino-3-hydrazinylidenebutan-2-yl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide is [H]/N=C/N=C(\N)c1[nH]c(C(C)C(/C=N/c2ccccc2F)=NN)cc1-c1cnc(C(F)(F)F)nc1.

What is the InChIKey of 5-[4-(2-fluorophenyl)imino-3-hydrazinylidenebutan-2-yl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide?

The InChIKey is PBRMGYYDRLJUFS-CLPYHPDDSA-N. The full InChI is InChI=1S/C21H19F4N9/c1-11(17(34-28)9-29-15-5-3-2-4-14(15)22)16-6-13(18(33-16)19(27)32-10-26)12-7-30-20(31-8-12)21(23,24)25/h2-11,33H,28H2,1H3,(H3,26,27,32)/b29-9+,34-17?.

What are the key properties of 5-[4-(2-fluorophenyl)imino-3-hydrazinylidenebutan-2-yl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide?

5-[4-(2-fluorophenyl)imino-3-hydrazinylidenebutan-2-yl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide has a molecular weight of 473.44 g/mol, XLogP of 3.76, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-fluorophenyl)imino-3-hydrazinylidenebutan-2-yl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide is sourced from PubChem (CID 162608260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).