4-cyano-5-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide

C22H14F4N8O — CID 137293897

About 4-cyano-5-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide

4-cyano-5-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide (PubChem CID 137293897) has the molecular formula C22H14F4N8O and a molecular weight of 482.40 g/mol. Its IUPAC name is 4-cyano-5-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide.

Molecular Properties

• Compound Name: 4-cyano-5-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide
• PubChem CID: 137293897
• Molecular Formula: C22H14F4N8O
• Molecular Weight: 482.40 g/mol
• Exact Mass: 482.12
• IUPAC Name: 4-cyano-5-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide
• SMILES: [H]/N=C/N=C(\N)c1[nH]c(Cc2cc(-c3ccccc3F)no2)c(C#N)c1-c1cnc(C(F)(F)F)nc1
• InChI: InChI=1S/C22H14F4N8O/c23-15-4-2-1-3-13(15)17-6-12(35-34-17)5-16-14(7-27)18(19(33-16)20(29)32-10-28)11-8-30-21(31-9-11)22(24,25)26/h1-4,6,8-10,33H,5H2,(H3,28,29,32)
• InChIKey: KBMRJZDZSXOARZ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 153.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.40
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 4-cyano-5-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide?

The IUPAC name of 4-cyano-5-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide (CID 137293897) is 4-cyano-5-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide.

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

The canonical SMILES for 4-cyano-5-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide is [H]/N=C/N=C(\N)c1[nH]c(Cc2cc(-c3ccccc3F)no2)c(C#N)c1-c1cnc(C(F)(F)F)nc1.

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

The InChIKey is KBMRJZDZSXOARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N8O/c23-15-4-2-1-3-13(15)17-6-12(35-34-17)5-16-14(7-27)18(19(33-16)20(29)32-10-28)11-8-30-21(31-9-11)22(24,25)26/h1-4,6,8-10,33H,5H2,(H3,28,29,32).

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

4-cyano-5-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide has a molecular weight of 482.40 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-5-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide is sourced from PubChem (CID 137293897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).